benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate

C20H23N3O4 — CID 71227267

IUPACbenzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate
SMILESCC1(N(C(=O)OCc2ccccc2)c2ccc([N+](=O)[O-])cc2)CCCNC1
InChIInChI=1S/C20H23N3O4/c1-20(12-5-13-21-15-20)22(17-8-10-18(11-9-17)23(25)26)19(24)27-14-16-6-3-2-4-7-16/h2-4,6-11,21H,5,12-15H2,1H3
InChIKeyUAUYTGGZJVUSSS-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.88
Rot. Bonds5

About benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate

benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate (PubChem CID 71227267) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate
PubChem CID71227267
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namebenzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate
SMILESCC1(N(C(=O)OCc2ccccc2)c2ccc([N+](=O)[O-])cc2)CCCNC1
InChIInChI=1S/C20H23N3O4/c1-20(12-5-13-21-15-20)22(17-8-10-18(11-9-17)23(25)26)19(24)27-14-16-6-3-2-4-7-16/h2-4,6-11,21H,5,12-15H2,1H3
InChIKeyUAUYTGGZJVUSSS-UHFFFAOYSA-N
XLogP3.88
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
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

benzyl N-[(1R,2R)-2-(N-[(3S)-3-methylpiperidin-3-yl]-4-nitroanilino)cyclohexyl]carbamate
CID 123360744
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;hydrochloride
CID 131871557
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
benzyl N-[(1R,2R)-2-(4-nitro-N-[(3S)-piperidin-3-yl]anilino)cyclohexyl]carbamate
CID 123956534
(4-nitrophenyl)methyl N-(2-chloro-2-oxoethyl)-N-phenylcarbamate
CID 20525023
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate
CID 171480790
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 11098355

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate?
The IUPAC name of benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate (CID 71227267) is benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate.
What is the SMILES notation for benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate?
The canonical SMILES for benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate is CC1(N(C(=O)OCc2ccccc2)c2ccc([N+](=O)[O-])cc2)CCCNC1.
What is the InChIKey of benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate?
The InChIKey is UAUYTGGZJVUSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-20(12-5-13-21-15-20)22(17-8-10-18(11-9-17)23(25)26)19(24)27-14-16-6-3-2-4-7-16/h2-4,6-11,21H,5,12-15H2,1H3.
What are the key properties of benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate?
benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate has a molecular weight of 369.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 71227267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).