(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one

C14H24FN3O2 — CID 42613993

IUPAC(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H](CF)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H24FN3O2/c1-8(2)10(7-15)5-12(17-18-16)13-6-11(9(3)4)14(19)20-13/h8-13H,5-7H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyMMCCRNBCLIVIQN-VOAKCMCISA-N
MW285.36 g/mol
LogP3.88
Rot. Bonds7

About (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one (PubChem CID 42613993) has the molecular formula C14H24FN3O2 and a molecular weight of 285.36 g/mol. Its IUPAC name is (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
PubChem CID42613993
Molecular FormulaC14H24FN3O2
Molecular Weight285.36 g/mol
Exact Mass285.19
IUPAC Name(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
SMILESCC(C)[C@@H](CF)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C14H24FN3O2/c1-8(2)10(7-15)5-12(17-18-16)13-6-11(9(3)4)14(19)20-13/h8-13H,5-7H2,1-4H3/t10-,11+,12+,13+/m1/s1
InChIKeyMMCCRNBCLIVIQN-VOAKCMCISA-N
XLogP3.88
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.88
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,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one with MolForge

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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
(2S,4S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoyl chloride
CID 89183980
5(S)-azido-6-cyclohexyl-2(S)-isopropyl-4(S)-hexanolide
CID 14261123
(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
(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
5-(1-Azido-3-methylbutyl)-3-propan-2-yloxolan-2-one
CID 19868254
5-(1-Amino-3-methylbutyl)-3-propan-2-yloxolan-2-one
CID 20726917
4-Azido-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutanal
CID 21458753
(3S,5S)-5-[(1S)-1-azido-3-(hydroxymethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 22870104

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one (CID 42613993) is (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one is CC(C)[C@@H](CF)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
The InChIKey is MMCCRNBCLIVIQN-VOAKCMCISA-N. The full InChI is InChI=1S/C14H24FN3O2/c1-8(2)10(7-15)5-12(17-18-16)13-6-11(9(3)4)14(19)20-13/h8-13H,5-7H2,1-4H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one?
(3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one has a molecular weight of 285.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S,3S)-1-azido-3-(fluoromethyl)-4-methylpentyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 42613993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).