4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide

C12H21NO4 — CID 174195480

IUPAC4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCC(=O)[C@@H](CO)NC(=O)C1CCC(CO)CC1
InChIInChI=1S/C12H21NO4/c1-8(16)11(7-15)13-12(17)10-4-2-9(6-14)3-5-10/h9-11,14-15H,2-7H2,1H3,(H,13,17)/t9?,10?,11-/m1/s1
InChIKeyIPJFVFSCIPTNEZ-VQXHTEKXSA-N
MW243.30 g/mol
LogP-0.15
Rot. Bonds5

About 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide

4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide (PubChem CID 174195480) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide
PubChem CID174195480
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide
SMILESCC(=O)[C@@H](CO)NC(=O)C1CCC(CO)CC1
InChIInChI=1S/C12H21NO4/c1-8(16)11(7-15)13-12(17)10-4-2-9(6-14)3-5-10/h9-11,14-15H,2-7H2,1H3,(H,13,17)/t9?,10?,11-/m1/s1
InChIKeyIPJFVFSCIPTNEZ-VQXHTEKXSA-N
XLogP-0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide (CID 174195480) is 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide is CC(=O)[C@@H](CO)NC(=O)C1CCC(CO)CC1.
What is the InChIKey of 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is IPJFVFSCIPTNEZ-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(16)11(7-15)13-12(17)10-4-2-9(6-14)3-5-10/h9-11,14-15H,2-7H2,1H3,(H,13,17)/t9?,10?,11-/m1/s1.
What are the key properties of 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide?
4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 243.30 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-oxobutan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 174195480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).