tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate

C20H31N3O4 — CID 58885060

IUPACtert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
SMILESCC(C)N1CCC(N(Cc2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O4/c1-15(2)21-12-10-17(11-13-21)22(19(24)27-20(3,4)5)14-16-8-6-7-9-18(16)23(25)26/h6-9,15,17H,10-14H2,1-5H3
InChIKeyMGDLZDALYMQRAA-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate

tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 58885060) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
PubChem CID58885060
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
SMILESCC(C)N1CCC(N(Cc2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31N3O4/c1-15(2)21-12-10-17(11-13-21)22(19(24)27-20(3,4)5)14-16-8-6-7-9-18(16)23(25)26/h6-9,15,17H,10-14H2,1-5H3
InChIKeyMGDLZDALYMQRAA-UHFFFAOYSA-N
XLogP4.20
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate
CID 125497353
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
N-[(2-nitrophenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71650499
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 58885060) is tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate is CC(C)N1CCC(N(Cc2ccccc2[N+](=O)[O-])C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The InChIKey is MGDLZDALYMQRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-15(2)21-12-10-17(11-13-21)22(19(24)27-20(3,4)5)14-16-8-6-7-9-18(16)23(25)26/h6-9,15,17H,10-14H2,1-5H3.
What are the key properties of tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate?
tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 377.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 58885060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).