[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate

C19H23N3O4 — CID 175390173

IUPAC[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N3O4/c1-13(26-18(23)21-19(2,3)4)14-5-7-15(8-6-14)20-16-9-11-17(12-10-16)22(24)25/h5-13,20H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyJIRHIAKBEFPRLB-ZDUSSCGKSA-N
MW357.41 g/mol
LogP4.92
Rot. Bonds5

About [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate

[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 175390173) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
PubChem CID175390173
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N3O4/c1-13(26-18(23)21-19(2,3)4)14-5-7-15(8-6-14)20-16-9-11-17(12-10-16)22(24)25/h5-13,20H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyJIRHIAKBEFPRLB-ZDUSSCGKSA-N
XLogP4.92
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
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

[(1S)-1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl] N-tert-butylcarbamate
CID 175390180
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
1-[4-[(5-nitro-2-pyridinyl)amino]phenyl]ethyl carbamate
CID 175390185
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
CID 11372009
2-methyl-2-[1-(4-nitrophenyl)ethylamino]propanamide
CID 61219970
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
[2-(4-nitrophenyl)cyclopropyl] N-tert-butylcarbamate
CID 71245294

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate (CID 175390173) is [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate is C[C@H](OC(=O)NC(C)(C)C)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is JIRHIAKBEFPRLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(26-18(23)21-19(2,3)4)14-5-7-15(8-6-14)20-16-9-11-17(12-10-16)22(24)25/h5-13,20H,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate?
[(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 357.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-(4-nitroanilino)phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175390173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).