(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one

C13H12ClNO3 — CID 89114116

IUPAC(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@@H](Cl)[C@H]2C=C[C@H](O2)N1OCc1ccccc1
InChIInChI=1S/C13H12ClNO3/c14-12-10-6-7-11(18-10)15(13(12)16)17-8-9-4-2-1-3-5-9/h1-7,10-12H,8H2/t10-,11+,12+/m1/s1
InChIKeyQEIIZUNMHFHFBL-WOPDTQHZSA-N
MW265.70 g/mol
LogP1.85
Rot. Bonds3

About (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one

(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 89114116) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID89114116
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1[C@@H](Cl)[C@H]2C=C[C@H](O2)N1OCc1ccccc1
InChIInChI=1S/C13H12ClNO3/c14-12-10-6-7-11(18-10)15(13(12)16)17-8-9-4-2-1-3-5-9/h1-7,10-12H,8H2/t10-,11+,12+/m1/s1
InChIKeyQEIIZUNMHFHFBL-WOPDTQHZSA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-phenylmethoxyspiro[8-oxa-2-azabicyclo[3.2.1]oct-6-ene-4,1'-cyclohexane]-3-one
CID 89114119
(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
CID 102431638
(3S,4R)-3,4-dimethyl-1-phenylmethoxyazetidin-2-one
CID 10104396
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(4R)-4-methyl-1-phenylmethoxyazetidin-2-one
CID 16752815
2-bromo-2-methyl-N-phenylmethoxypropanamide;4,4-dimethyl-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one;furan
CID 157326683
2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 151767444
5-bromo-1-phenylmethoxypyrrolidin-2-one
CID 22495511
(4R,5S)-5-methyl-4-(2-methylpropyl)-3-phenylmethoxy-1,3-oxazolidin-2-one
CID 131848700
5-methyl-3-phenylmethoxy-2-propan-2-yl-1,3-thiazolidin-4-one
CID 141490846
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 119079089

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one (CID 89114116) is (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one is O=C1[C@@H](Cl)[C@H]2C=C[C@H](O2)N1OCc1ccccc1.
What is the InChIKey of (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QEIIZUNMHFHFBL-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H12ClNO3/c14-12-10-6-7-11(18-10)15(13(12)16)17-8-9-4-2-1-3-5-9/h1-7,10-12H,8H2/t10-,11+,12+/m1/s1.
What are the key properties of (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one?
(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 265.70 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 89114116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).