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

C15H25N3O2 — CID 14261123

IUPAC(3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@H](CC2CCCCC2)N=[N+]=[N-])OC1=O
InChIInChI=1S/C15H25N3O2/c1-10(2)12-9-14(20-15(12)19)13(17-18-16)8-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyHPXUQIQRQJUBEX-IHRRRGAJSA-N
MW279.38 g/mol
LogP4.22
Rot. Bonds5

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

(3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one (PubChem CID 14261123) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
PubChem CID14261123
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H]1C[C@@H]([C@H](CC2CCCCC2)N=[N+]=[N-])OC1=O
InChIInChI=1S/C15H25N3O2/c1-10(2)12-9-14(20-15(12)19)13(17-18-16)8-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyHPXUQIQRQJUBEX-IHRRRGAJSA-N
XLogP4.22
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.22
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'}

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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-(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
(2S,4S,5S)-5-azido-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoic acid
CID 18637736
(3S,5S)-5-[(1S)-1-azido-2-cyclopentylethyl]-3-propan-2-yloxolan-2-one
CID 18637737
(3S,5S)-5-[(1S)-1-azido-3-cyclohexylpropyl]-3-propan-2-yloxolan-2-one
CID 18637739
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one (CID 14261123) is (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H]1C[C@@H]([C@H](CC2CCCCC2)N=[N+]=[N-])OC1=O.
What is the InChIKey of (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is HPXUQIQRQJUBEX-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-10(2)12-9-14(20-15(12)19)13(17-18-16)8-11-6-4-3-5-7-11/h10-14H,3-9H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S)-1-azido-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 279.38 g/mol, XLogP of 4.22, 5 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-2-cyclohexylethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 14261123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).