(3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide

C16H28N2O4 — CID 129491700

IUPAC(3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](O)(C(=O)NCC2(O)CCCCCC2)C1
InChIInChI=1S/C16H28N2O4/c1-13(19)18-10-6-9-16(22,12-18)14(20)17-11-15(21)7-4-2-3-5-8-15/h21-22H,2-12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKeyPGDUXQIIEPJDAZ-INIZCTEOSA-N
MW312.41 g/mol
LogP0.56
Rot. Bonds3

About (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide

(3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide (PubChem CID 129491700) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide
PubChem CID129491700
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](O)(C(=O)NCC2(O)CCCCCC2)C1
InChIInChI=1S/C16H28N2O4/c1-13(19)18-10-6-9-16(22,12-18)14(20)17-11-15(21)7-4-2-3-5-8-15/h21-22H,2-12H2,1H3,(H,17,20)/t16-/m0/s1
InChIKeyPGDUXQIIEPJDAZ-INIZCTEOSA-N
XLogP0.56
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide (CID 129491700) is (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide is CC(=O)N1CCC[C@@](O)(C(=O)NCC2(O)CCCCCC2)C1.
What is the InChIKey of (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide?
The InChIKey is PGDUXQIIEPJDAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-13(19)18-10-6-9-16(22,12-18)14(20)17-11-15(21)7-4-2-3-5-8-15/h21-22H,2-12H2,1H3,(H,17,20)/t16-/m0/s1.
What are the key properties of (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide?
(3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide has a molecular weight of 312.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-3-hydroxy-N-[(1-hydroxycycloheptyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 129491700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).