2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid

C23H38N4O4 — CID 90044939

IUPAC2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NCc1ccc(NCC2(C(C)(C)C)CCCN2C(=O)O)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C23H38N4O4/c1-16(21(2,3)4)24-14-17-9-10-18(19(13-17)27(30)31)25-15-23(22(5,6)7)11-8-12-26(23)20(28)29/h9-10,13,16,24-25H,8,11-12,14-15H2,1-7H3,(H,28,29)/t16-,23?/m0/s1
InChIKeySZYUNFLMFTZQSV-GZWBLTSWSA-N
MW434.58 g/mol
LogP5.09
Rot. Bonds7

About 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 90044939) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID90044939
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NCc1ccc(NCC2(C(C)(C)C)CCCN2C(=O)O)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C23H38N4O4/c1-16(21(2,3)4)24-14-17-9-10-18(19(13-17)27(30)31)25-15-23(22(5,6)7)11-8-12-26(23)20(28)29/h9-10,13,16,24-25H,8,11-12,14-15H2,1-7H3,(H,28,29)/t16-,23?/m0/s1
InChIKeySZYUNFLMFTZQSV-GZWBLTSWSA-N
XLogP5.09
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
CID 126737357
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-methyl-2-[[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methylamino]pentanoic acid
CID 122538916
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
CID 100649732
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid (CID 90044939) is 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid is C[C@H](NCc1ccc(NCC2(C(C)(C)C)CCCN2C(=O)O)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SZYUNFLMFTZQSV-GZWBLTSWSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-16(21(2,3)4)24-14-17-9-10-18(19(13-17)27(30)31)25-15-23(22(5,6)7)11-8-12-26(23)20(28)29/h9-10,13,16,24-25H,8,11-12,14-15H2,1-7H3,(H,28,29)/t16-,23?/m0/s1.
What are the key properties of 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 434.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90044939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).