tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline

C30H42N6O10 — CID 160578093

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)cc1[N+](=O)[O-].Nc1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H29N3O7.C10H13N3O3/c1-19(2,3)29-17(24)22(18(25)30-20(4,5)6)15-8-7-14(13-16(15)23(26)27)21-9-11-28-12-10-21;11-9-2-1-8(7-10(9)13(14)15)12-3-5-16-6-4-12/h7-8,13H,9-12H2,1-6H3;1-2,7H,3-6,11H2
InChIKeyRBKKONBATLWXKM-UHFFFAOYSA-N
MW646.70 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline (PubChem CID 160578093) has the molecular formula C30H42N6O10 and a molecular weight of 646.70 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
PubChem CID160578093
Molecular FormulaC30H42N6O10
Molecular Weight646.70 g/mol
Exact Mass646.30
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)cc1[N+](=O)[O-].Nc1ccc(N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H29N3O7.C10H13N3O3/c1-19(2,3)29-17(24)22(18(25)30-20(4,5)6)15-8-7-14(13-16(15)23(26)27)21-9-11-28-12-10-21;11-9-2-1-8(7-10(9)13(14)15)12-3-5-16-6-4-12/h7-8,13H,9-12H2,1-6H3;1-2,7H,3-6,11H2
InChIKeyRBKKONBATLWXKM-UHFFFAOYSA-N
XLogP5.12
TPSA193.08 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
tert-butyl N-(5-fluoro-4-morpholin-4-yl-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171736036
(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine
CID 159600082
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
CID 168792520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline (CID 160578093) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N2CCOCC2)cc1[N+](=O)[O-].Nc1ccc(N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline?
The InChIKey is RBKKONBATLWXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7.C10H13N3O3/c1-19(2,3)29-17(24)22(18(25)30-20(4,5)6)15-8-7-14(13-16(15)23(26)27)21-9-11-28-12-10-21;11-9-2-1-8(7-10(9)13(14)15)12-3-5-16-6-4-12/h7-8,13H,9-12H2,1-6H3;1-2,7H,3-6,11H2.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline has a molecular weight of 646.70 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline is sourced from PubChem (CID 160578093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).