[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid

C17H29NO4 — CID 18642989

IUPAC[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid
SMILESCCC(C)[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)O)OC1=O
InChIInChI=1S/C17H29NO4/c1-3-11(2)13-10-15(22-16(13)19)14(18-17(20)21)9-12-7-5-4-6-8-12/h11-15,18H,3-10H2,1-2H3,(H,20,21)/t11?,13-,14-,15-/m0/s1
InChIKeyYAUBYFRKGFQEKF-JZKRNLGJSA-N
MW311.42 g/mol
LogP3.57
Rot. Bonds6

About [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid

[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid (PubChem CID 18642989) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid
PubChem CID18642989
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid
SMILESCCC(C)[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)O)OC1=O
InChIInChI=1S/C17H29NO4/c1-3-11(2)13-10-15(22-16(13)19)14(18-17(20)21)9-12-7-5-4-6-8-12/h11-15,18H,3-10H2,1-2H3,(H,20,21)/t11?,13-,14-,15-/m0/s1
InChIKeyYAUBYFRKGFQEKF-JZKRNLGJSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid?
The IUPAC name of [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid (CID 18642989) is [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid is CCC(C)[C@@H]1C[C@@H]([C@H](CC2CCCCC2)NC(=O)O)OC1=O.
What is the InChIKey of [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid?
The InChIKey is YAUBYFRKGFQEKF-JZKRNLGJSA-N. The full InChI is InChI=1S/C17H29NO4/c1-3-11(2)13-10-15(22-16(13)19)14(18-17(20)21)9-12-7-5-4-6-8-12/h11-15,18H,3-10H2,1-2H3,(H,20,21)/t11?,13-,14-,15-/m0/s1.
What are the key properties of [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid?
[(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid has a molecular weight of 311.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4S)-4-butan-2-yl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamic acid is sourced from PubChem (CID 18642989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).