[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid

C16H23N3O4 — CID 175034758

IUPAC[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
SMILESCC(C)(CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,17-15(20)21)11-12-7-9-18(10-8-12)13-3-5-14(6-4-13)19(22)23/h3-6,12,17H,7-11H2,1-2H3,(H,20,21)
InChIKeyADXZAGPMZAQEKW-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.25
Rot. Bonds5

About [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid

[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid (PubChem CID 175034758) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
PubChem CID175034758
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
SMILESCC(C)(CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(=O)O
InChIInChI=1S/C16H23N3O4/c1-16(2,17-15(20)21)11-12-7-9-18(10-8-12)13-3-5-14(6-4-13)19(22)23/h3-6,12,17H,7-11H2,1-2H3,(H,20,21)
InChIKeyADXZAGPMZAQEKW-UHFFFAOYSA-N
XLogP3.25
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
[2-methyl-4-[1-(4-nitrophenyl)piperidin-4-yl]butan-2-yl] carbamate
CID 150472340
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
CID 174219760
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
2-methoxy-N-[1-(4-nitrophenyl)piperidin-4-yl]acetamide
CID 47054291
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid?
The IUPAC name of [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid (CID 175034758) is [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid?
The canonical SMILES for [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid is CC(C)(CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NC(=O)O.
What is the InChIKey of [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid?
The InChIKey is ADXZAGPMZAQEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,17-15(20)21)11-12-7-9-18(10-8-12)13-3-5-14(6-4-13)19(22)23/h3-6,12,17H,7-11H2,1-2H3,(H,20,21).
What are the key properties of [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid?
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid has a molecular weight of 321.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 175034758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).