[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate

C19H25NO4 — CID 11416278

IUPAC[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]([C@H]2CCCN2Cc2ccccc2)C1
InChIInChI=1S/C19H25NO4/c1-14(21)24-16-9-11-23-19(22)17(12-16)18-8-5-10-20(18)13-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-13H2,1H3/t16-,17-,18+/m0/s1
InChIKeyPAWZYKGFNFUBBN-OKZBNKHCSA-N
MW331.41 g/mol
LogP2.54
Rot. Bonds4

About [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate

[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate (PubChem CID 11416278) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate
PubChem CID11416278
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1CCOC(=O)[C@H]([C@H]2CCCN2Cc2ccccc2)C1
InChIInChI=1S/C19H25NO4/c1-14(21)24-16-9-11-23-19(22)17(12-16)18-8-5-10-20(18)13-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-13H2,1H3/t16-,17-,18+/m0/s1
InChIKeyPAWZYKGFNFUBBN-OKZBNKHCSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate with MolForge

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Related Compounds

propan-2-yl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 6485994
ethyl (4S,5R)-5-[benzyl(2-methylpropoxycarbonyl)amino]oxepane-4-carboxylate
CID 132454909
Methyl 3-(1-benzylpyrrolidin-2-yl)-2-methylpropanoate
CID 15212609
Diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 1515153
methyl 2-[(2S)-1-benzylpyrrolidin-2-yl]acetate
CID 59042589
Ethyl 2-[1-benzyl-3-(fluoromethyl)pyrrolidin-2-yl]acetate
CID 53820638
Ethyl 2-(1-benzylpyrrolidin-2-yl)acetate
CID 11010289
Methyl (1-benzylpyrrolidin-2-yl)acetate
CID 15113780
Ethyl 3-phenyl-3-pyrrolidin-1-ylpropanoate
CID 417267
(3R,4R)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxyoxepan-2-one
CID 11370147
(3S)-3-[(2R)-1-benzylpiperidin-2-yl]oxepan-2-one
CID 11437678
dimethyl (1R,2R,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-dicarboxylate
CID 13496573

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate?
The IUPAC name of [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate (CID 11416278) is [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate?
The canonical SMILES for [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate is CC(=O)O[C@H]1CCOC(=O)[C@H]([C@H]2CCCN2Cc2ccccc2)C1.
What is the InChIKey of [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate?
The InChIKey is PAWZYKGFNFUBBN-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(21)24-16-9-11-23-19(22)17(12-16)18-8-5-10-20(18)13-15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-13H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate?
[(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate has a molecular weight of 331.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-6-[(2R)-1-benzylpyrrolidin-2-yl]-7-oxooxepan-4-yl] acetate is sourced from PubChem (CID 11416278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).