(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C14H14ClNO2 — CID 11708726

IUPAC(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1[C@@H]2[C@@H](CCl)[C@@H]2[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C14H14ClNO2/c15-6-9-11-10-7-18-14(8-4-2-1-3-5-8)16(10)13(17)12(9)11/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12+,14+/m0/s1
InChIKeyBFRBDZBPBBNQEA-WRYZSIRCSA-N
MW263.72 g/mol
LogP2.03
Rot. Bonds2

About (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 11708726) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID11708726
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESO=C1[C@@H]2[C@@H](CCl)[C@@H]2[C@H]2CO[C@H](c3ccccc3)N12
InChIInChI=1S/C14H14ClNO2/c15-6-9-11-10-7-18-14(8-4-2-1-3-5-8)16(10)13(17)12(9)11/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12+,14+/m0/s1
InChIKeyBFRBDZBPBBNQEA-WRYZSIRCSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
(3S,6S,7S,7aR)-7-amino-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70650596
(1S,8R)-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecane-7,10-dione
CID 67562605
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 147314351
(1S,5S)-10-methylidene-5-phenyl-4-oxa-6-azatricyclo[6.3.0.02,6]undecan-7-one
CID 58908433
(1S)-5-phenylspiro[4-oxa-6-azatricyclo[6.3.0.02,6]undecane-10,1'-cyclopropane]-7-one
CID 58807843
(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 101131885
ethyl (3R,7aS)-7-(hydroxyamino)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 15306404
(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carbonitrile
CID 11470206
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(3R,7S,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7-carboxamide
CID 11357028

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 11708726) is (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is O=C1[C@@H]2[C@@H](CCl)[C@@H]2[C@H]2CO[C@H](c3ccccc3)N12.
What is the InChIKey of (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is BFRBDZBPBBNQEA-WRYZSIRCSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-6-9-11-10-7-18-14(8-4-2-1-3-5-8)16(10)13(17)12(9)11/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12+,14+/m0/s1.
What are the key properties of (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 263.72 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,7R)-3-(chloromethyl)-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 11708726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).