tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate

C24H25N3O7 — CID 127048917

IUPACtert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O7/c1-24(2,3)34-23(31)26-13-12-25-19(14-8-10-15(11-9-14)27(32)33)18-20(28)16-6-4-5-7-17(16)21(29)22(18)30/h4-11,19,25,28H,12-13H2,1-3H3,(H,26,31)
InChIKeyIDOJBHZSDYDGQU-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate (PubChem CID 127048917) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
PubChem CID127048917
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Nametert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N3O7/c1-24(2,3)34-23(31)26-13-12-25-19(14-8-10-15(11-9-14)27(32)33)18-20(28)16-6-4-5-7-17(16)21(29)22(18)30/h4-11,19,25,28H,12-13H2,1-3H3,(H,26,31)
InChIKeyIDOJBHZSDYDGQU-UHFFFAOYSA-N
XLogP3.48
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate
CID 66695063
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
CID 103628271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate (CID 127048917) is tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate?
The InChIKey is IDOJBHZSDYDGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-24(2,3)34-23(31)26-13-12-25-19(14-8-10-15(11-9-14)27(32)33)18-20(28)16-6-4-5-7-17(16)21(29)22(18)30/h4-11,19,25,28H,12-13H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 467.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 127048917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).