tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene

C69H91N6O14- — CID 158748918

IUPACtert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene
SMILESCC(C)(C)OC(=O)NCCCCO.CC(C)(C)OC(=O)NCCCCOC(C#[N+][O-])(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NCCCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1.O=[N+]([O-])C=C(c1ccccc1)c1ccccc1.[2H-].[H][2H]
InChIInChI=1S/C23H30N2O5.C23H28N2O4.C14H11NO2.C9H19NO3.H2.H/c1-22(2,3)30-21(26)24-16-10-11-17-29-23(18-25(27)28,19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-22(2,3)29-21(26)24-16-10-11-17-28-23(18-25-27,19-12-6-4-7-13-19)20-14-8-5-9-15-20;16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-9(2,3)13-8(12)10-6-4-5-7-11;;/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,24,26);4-9,12-15H,10-11,16-17H2,1-3H3,(H,24,26);1-11H;11H,4-7H2,1-3H3,(H,10,12);1H;/q;;;;;-1/i;;;;2*1+1
InChIKeyINFKYFHUFSIWPX-REZQDPELSA-N
MW1230.53 g/mol
LogP14.61
Rot. Bonds25

About tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene

tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene (PubChem CID 158748918) has the molecular formula C69H91N6O14- and a molecular weight of 1230.53 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene
PubChem CID158748918
Molecular FormulaC69H91N6O14-
Molecular Weight1230.53 g/mol
Exact Mass1229.67
IUPAC Nametert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene
SMILESCC(C)(C)OC(=O)NCCCCO.CC(C)(C)OC(=O)NCCCCOC(C#[N+][O-])(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NCCCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1.O=[N+]([O-])C=C(c1ccccc1)c1ccccc1.[2H-].[H][2H]
InChIInChI=1S/C23H30N2O5.C23H28N2O4.C14H11NO2.C9H19NO3.H2.H/c1-22(2,3)30-21(26)24-16-10-11-17-29-23(18-25(27)28,19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-22(2,3)29-21(26)24-16-10-11-17-28-23(18-25-27,19-12-6-4-7-13-19)20-14-8-5-9-15-20;16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-9(2,3)13-8(12)10-6-4-5-7-11;;/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,24,26);4-9,12-15H,10-11,16-17H2,1-3H3,(H,24,26);1-11H;11H,4-7H2,1-3H3,(H,10,12);1H;/q;;;;;-1/i;;;;2*1+1
InChIKeyINFKYFHUFSIWPX-REZQDPELSA-N
XLogP14.61
TPSA267.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.53
LogP ≤ 514.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene with MolForge

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Related Compounds

tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate
CID 155613187
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-[3-(2-phenylanilino)propyl]carbamate
CID 113269142
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
CID 102392018
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene?
The IUPAC name of tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene (CID 158748918) is tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene.
What is the SMILES notation for tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene?
The canonical SMILES for tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene is CC(C)(C)OC(=O)NCCCCO.CC(C)(C)OC(=O)NCCCCOC(C#[N+][O-])(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)NCCCCOC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1.O=[N+]([O-])C=C(c1ccccc1)c1ccccc1.[2H-].[H][2H].
What is the InChIKey of tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene?
The InChIKey is INFKYFHUFSIWPX-REZQDPELSA-N. The full InChI is InChI=1S/C23H30N2O5.C23H28N2O4.C14H11NO2.C9H19NO3.H2.H/c1-22(2,3)30-21(26)24-16-10-11-17-29-23(18-25(27)28,19-12-6-4-7-13-19)20-14-8-5-9-15-20;1-22(2,3)29-21(26)24-16-10-11-17-28-23(18-25-27,19-12-6-4-7-13-19)20-14-8-5-9-15-20;16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-9(2,3)13-8(12)10-6-4-5-7-11;;/h4-9,12-15H,10-11,16-18H2,1-3H3,(H,24,26);4-9,12-15H,10-11,16-17H2,1-3H3,(H,24,26);1-11H;11H,4-7H2,1-3H3,(H,10,12);1H;/q;;;;;-1/i;;;;2*1+1.
What are the key properties of tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene?
tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene has a molecular weight of 1230.53 g/mol, XLogP of 14.61, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxybutyl)carbamate;tert-butyl N-[4-(2-nitro-1,1-diphenylethoxy)butyl]carbamate;tert-butyl N-[4-[oxycyano(diphenyl)methoxy]butyl]carbamate;deuteride;deuterium monohydride;(2-nitro-1-phenylethenyl)benzene is sourced from PubChem (CID 158748918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).