tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate

C13H19N3O4 — CID 125470473

IUPACtert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-8(15-12(17)20-13(2,3)4)9-5-6-10(14)11(7-9)16(18)19/h5-8H,14H2,1-4H3,(H,15,17)/t8-/m0/s1
InChIKeyLMFDYZRXGBAGPP-QMMMGPOBSA-N
MW281.31 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate (PubChem CID 125470473) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
PubChem CID125470473
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-8(15-12(17)20-13(2,3)4)9-5-6-10(14)11(7-9)16(18)19/h5-8H,14H2,1-4H3,(H,15,17)/t8-/m0/s1
InChIKeyLMFDYZRXGBAGPP-QMMMGPOBSA-N
XLogP2.76
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[1-(4-methyl-3-nitrophenyl)ethylamino]carbamate
CID 107236963
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
CID 140840542
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate (CID 125470473) is tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate?
The InChIKey is LMFDYZRXGBAGPP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(15-12(17)20-13(2,3)4)9-5-6-10(14)11(7-9)16(18)19/h5-8H,14H2,1-4H3,(H,15,17)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 125470473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).