tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate

C14H21N3O4 — CID 129397779

IUPACtert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
SMILESC[C@@H](CNc1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-10(16-13(18)21-14(2,3)4)9-15-11-7-5-6-8-12(11)17(19)20/h5-8,10,15H,9H2,1-4H3,(H,16,18)/t10-/m0/s1
InChIKeyWKWCTZTUIOTQOE-JTQLQIEISA-N
MW295.34 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate (PubChem CID 129397779) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
PubChem CID129397779
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
SMILESC[C@@H](CNc1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-10(16-13(18)21-14(2,3)4)9-15-11-7-5-6-8-12(11)17(19)20/h5-8,10,15H,9H2,1-4H3,(H,16,18)/t10-/m0/s1
InChIKeyWKWCTZTUIOTQOE-JTQLQIEISA-N
XLogP2.92
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.92
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

tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[2-(2-nitroanilino)ethylamino]-1-oxopropan-2-yl]carbamate
CID 71054127
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate (CID 129397779) is tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate is C[C@@H](CNc1ccccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate?
The InChIKey is WKWCTZTUIOTQOE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(16-13(18)21-14(2,3)4)9-15-11-7-5-6-8-12(11)17(19)20/h5-8,10,15H,9H2,1-4H3,(H,16,18)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate is sourced from PubChem (CID 129397779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).