(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C19H19NO3 — CID 139075329

IUPAC(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@]12NC[C@H](OC1=O)[C@H]2OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-19-17(15(12-20-19)22-18(19)21)23-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-17,20H,12H2,1H3/t15-,17+,19+/m0/s1
InChIKeyLDPKZKZQPBZXGI-KVSKMBFKSA-N
MW309.37 g/mol
LogP2.45
Rot. Bonds4

About (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 139075329) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID139075329
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESC[C@]12NC[C@H](OC1=O)[C@H]2OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-19-17(15(12-20-19)22-18(19)21)23-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-17,20H,12H2,1H3/t15-,17+,19+/m0/s1
InChIKeyLDPKZKZQPBZXGI-KVSKMBFKSA-N
XLogP2.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

Benzyl 2-benzylpyrrolidine-2-carboxylate
CID 46884703
benzyl (2S,3S,4S)-4-fluoro-3-methoxy-pyrrolidine-2-carboxylate
CID 126653822
methyl (4R)-4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 166137065
(2R,3R,4R)-2-(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 102050059
methyl (2R)-2-(phenylmethoxymethyl)pyrrolidin-1-ium-2-carboxylate
CID 134831583
Trans Methyl O-benzyl-L-4-hydroxyproline
CID 7408697
benzhydryl (2S)-pyrrolidine-2-carboxylate
CID 13918712
Methyl 4-benzyloxypyrrolidine-2-carboxylate
CID 14036184
1-Phenylethyl pyrrolidine-2-carboxylate
CID 17799439
methyl (2S)-3-phenylmethoxypyrrolidine-2-carboxylate
CID 20736573
Methyl 3-phenylmethoxypyrrolidine-2-carboxylate
CID 22341704
4-Benzhydryloxypyrrolidine-2-carboxylic acid
CID 22614373

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 139075329) is (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is C[C@]12NC[C@H](OC1=O)[C@H]2OC(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is LDPKZKZQPBZXGI-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19-17(15(12-20-19)22-18(19)21)23-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-17,20H,12H2,1H3/t15-,17+,19+/m0/s1.
What are the key properties of (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 309.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-7-benzhydryloxy-4-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 139075329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).