4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide

C15H21N3O4 — CID 99777913

IUPAC4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC([C@@H](C)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10-9-13(3-4-14(10)18(21)22)16-15(20)17-7-5-12(6-8-17)11(2)19/h3-4,9,11-12,19H,5-8H2,1-2H3,(H,16,20)/t11-/m1/s1
InChIKeyRXKVDTXRUNVTAB-LLVKDONJSA-N
MW307.35 g/mol
LogP2.53
Rot. Bonds3

About 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide

4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide (PubChem CID 99777913) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
PubChem CID99777913
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC([C@@H](C)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10-9-13(3-4-14(10)18(21)22)16-15(20)17-7-5-12(6-8-17)11(2)19/h3-4,9,11-12,19H,5-8H2,1-2H3,(H,16,20)/t11-/m1/s1
InChIKeyRXKVDTXRUNVTAB-LLVKDONJSA-N
XLogP2.53
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(4-bromo-3-methylphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111112986
3-(1-hydroxyethyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 86797461
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(2R,6S)-2,6-dimethyl-N-(3-methyl-4-nitrophenyl)morpholine-4-carboxamide
CID 75509755
N-(3-methyl-4-nitrophenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 75524371
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
4-(1,3-benzothiazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 112839749
N-(4-bromo-3-fluorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111475420
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
4-(1-hydroxyethyl)-N-[3-[methyl(propan-2-yl)amino]phenyl]piperidine-1-carboxamide
CID 111424931
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide (CID 99777913) is 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC([C@@H](C)O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
The InChIKey is RXKVDTXRUNVTAB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10-9-13(3-4-14(10)18(21)22)16-15(20)17-7-5-12(6-8-17)11(2)19/h3-4,9,11-12,19H,5-8H2,1-2H3,(H,16,20)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide?
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 99777913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).