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

C16H27N3O2 — CID 18637739

IUPAC(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@H](CCC2CCCCC2)N=[N+]=[N-])OC1=O
InChIInChI=1S/C16H27N3O2/c1-11(2)13-10-15(21-16(13)20)14(18-19-17)9-8-12-6-4-3-5-7-12/h11-15H,3-10H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyBMNAVRGKTYUJQV-KKUMJFAQSA-N
MW293.41 g/mol
LogP4.61
Rot. Bonds6

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

(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one (PubChem CID 18637739) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
PubChem CID18637739
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@H](CCC2CCCCC2)N=[N+]=[N-])OC1=O
InChIInChI=1S/C16H27N3O2/c1-11(2)13-10-15(21-16(13)20)14(18-19-17)9-8-12-6-4-3-5-7-12/h11-15H,3-10H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyBMNAVRGKTYUJQV-KKUMJFAQSA-N
XLogP4.61
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-[(S)-2-azido-2-((2S,4S)-4-isopropyl-5-oxo-tetrahydro-furan-2-yl)-ethyl]-3-methyl-butyraldehyde
CID 22865773
(3S,5S)-5-((1S,3S)-1-azido-3-(hydroxymethyl)-4-methylpentyl)-3-isopropyldihydrofuran-2(3H)-one
CID 22874084
(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 42613993
5(S)-azido-6-cyclohexyl-2(S)-isopropyl-4(S)-hexanolide
CID 14261123
5-(1-Amino-2-cyclohexylethyl)-3-propan-2-yloxolan-2-one
CID 14409475
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
CID 14409476
(3S,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
CID 14409477
(3S,5S)-5-[(1S)-1-azido-2-cycloheptylethyl]-3-propan-2-yloxolan-2-one
CID 18637734
(3S,5S)-5-[(1S)-1-azido-2-cyclopentylethyl]-3-propan-2-yloxolan-2-one
CID 18637737
(3R,5R)-5-[(1R)-1-azido-3-methylbutyl]-3-propan-2-yloxolan-2-one
CID 18637745
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-(2-methylpropyl)oxolan-2-one;hydrochloride
CID 18639209
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-(2-methylpropyl)oxolan-2-one
CID 18639210

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one (CID 18637739) is (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1C[C@@H]([C@H](CCC2CCCCC2)N=[N+]=[N-])OC1=O.
What is the InChIKey of (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
The InChIKey is BMNAVRGKTYUJQV-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11(2)13-10-15(21-16(13)20)14(18-19-17)9-8-12-6-4-3-5-7-12/h11-15H,3-10H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one has a molecular weight of 293.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 18637739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).