tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate

C15H21N3O4 — CID 162531199

IUPACtert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-11-7-8-12(13(9-11)18(20)21)16-10-5-4-6-10/h7-10,16H,4-6H2,1-3H3,(H,17,19)
InChIKeyIQXKENADNNDHQF-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate

tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate (PubChem CID 162531199) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
PubChem CID162531199
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-11-7-8-12(13(9-11)18(20)21)16-10-5-4-6-10/h7-10,16H,4-6H2,1-3H3,(H,17,19)
InChIKeyIQXKENADNNDHQF-UHFFFAOYSA-N
XLogP3.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.91
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-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
CID 126737502
tert-butyl N-[4-[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-nitroanilino]cyclohexyl]carbamate
CID 126737357
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[6-(cycloheptylamino)-3-pyridinyl]carbamate
CID 113014947
tert-butyl N-[5-(cyclohexylamino)-2-fluorophenyl]carbamate
CID 107240679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate (CID 162531199) is tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate?
The InChIKey is IQXKENADNNDHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-11-7-8-12(13(9-11)18(20)21)16-10-5-4-6-10/h7-10,16H,4-6H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate?
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate has a molecular weight of 307.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate is sourced from PubChem (CID 162531199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).