(3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one

C16H29NO2 — CID 18649633

IUPAC(3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@@H](N)CCC2CCCCC2)OC1=O
InChIInChI=1S/C16H29NO2/c1-11(2)13-10-15(19-16(13)18)14(17)9-8-12-6-4-3-5-7-12/h11-15H,3-10,17H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyKWBPUXCSYWNENH-KKUMJFAQSA-N
MW267.41 g/mol
LogP3.26
Rot. Bonds5

About (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one (PubChem CID 18649633) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
PubChem CID18649633
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@@H](N)CCC2CCCCC2)OC1=O
InChIInChI=1S/C16H29NO2/c1-11(2)13-10-15(19-16(13)18)14(17)9-8-12-6-4-3-5-7-12/h11-15H,3-10,17H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyKWBPUXCSYWNENH-KKUMJFAQSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one (CID 18649633) is (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1C[C@@H]([C@@H](N)CCC2CCCCC2)OC1=O.
What is the InChIKey of (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
The InChIKey is KWBPUXCSYWNENH-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H29NO2/c1-11(2)13-10-15(19-16(13)18)14(17)9-8-12-6-4-3-5-7-12/h11-15H,3-10,17H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one has a molecular weight of 267.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S)-1-amino-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 18649633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).