[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate

C17H25N3O4 — CID 150472340

IUPAC[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
SMILESCC(C)(CCC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)OC(N)=O
InChIInChI=1S/C17H25N3O4/c1-17(2,24-16(18)21)10-7-13-8-11-19(12-9-13)14-3-5-15(6-4-14)20(22)23/h3-6,13H,7-12H2,1-2H3,(H2,18,21)
InChIKeyHSBIXACSGFMGMH-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.47
Rot. Bonds6

About [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate

[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate (PubChem CID 150472340) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
PubChem CID150472340
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
SMILESCC(C)(CCC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)OC(N)=O
InChIInChI=1S/C17H25N3O4/c1-17(2,24-16(18)21)10-7-13-8-11-19(12-9-13)14-3-5-15(6-4-14)20(22)23/h3-6,13H,7-12H2,1-2H3,(H2,18,21)
InChIKeyHSBIXACSGFMGMH-UHFFFAOYSA-N
XLogP3.47
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[4-[1-(4-aminophenyl)piperidin-4-yl]-2-methylbutan-2-yl] carbamate
CID 150487503
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
1-[1-(4-nitrophenyl)piperidin-4-yl]piperidine-4-carboxamide
CID 172592234
2-methoxy-N-[1-(4-nitrophenyl)piperidin-4-yl]acetamide
CID 47054291

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate?
The IUPAC name of [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate (CID 150472340) is [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate?
The canonical SMILES for [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate is CC(C)(CCC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)OC(N)=O.
What is the InChIKey of [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate?
The InChIKey is HSBIXACSGFMGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,24-16(18)21)10-7-13-8-11-19(12-9-13)14-3-5-15(6-4-14)20(22)23/h3-6,13H,7-12H2,1-2H3,(H2,18,21).
What are the key properties of [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate?
[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate has a molecular weight of 335.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate is sourced from PubChem (CID 150472340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).