benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C36H35NO4 — CID 44531135

IUPACbenzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1C1CCCC1
InChIInChI=1S/C36H35NO4/c38-35-32(24-30-22-12-13-23-31(30)27-16-10-11-17-27)37(36(39)40-25-26-14-4-1-5-15-26)33(28-18-6-2-7-19-28)34(41-35)29-20-8-3-9-21-29/h1-9,12-15,18-23,27,32-34H,10-11,16-17,24-25H2/t32-,33-,34+/m0/s1
InChIKeyXQWCCRPHLJRBOT-DHWXLLNHSA-N
MW545.68 g/mol
LogP7.93
Rot. Bonds7

About benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 44531135) has the molecular formula C36H35NO4 and a molecular weight of 545.68 g/mol. Its IUPAC name is benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID44531135
Molecular FormulaC36H35NO4
Molecular Weight545.68 g/mol
Exact Mass545.26
IUPAC Namebenzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1C1CCCC1
InChIInChI=1S/C36H35NO4/c38-35-32(24-30-22-12-13-23-31(30)27-16-10-11-17-27)37(36(39)40-25-26-14-4-1-5-15-26)33(28-18-6-2-7-19-28)34(41-35)29-20-8-3-9-21-29/h1-9,12-15,18-23,27,32-34H,10-11,16-17,24-25H2/t32-,33-,34+/m0/s1
InChIKeyXQWCCRPHLJRBOT-DHWXLLNHSA-N
XLogP7.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Dibenzylamino-3-phenyl-propionic acid benzyl ester
CID 375616
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
9H-fluoren-9-ylmethyl N-[(2S,6S,8Z,11R)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 44201919
9H-fluoren-9-ylmethyl N-[(2S,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 44201914
9H-fluoren-9-ylmethyl N-[(2S,6S,8Z,11S)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 44201916
9H-fluoren-9-ylmethyl N-[(2R,6R,8Z,11R)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 44201938
Benzyl N,N-dibenzyl-L-phenylalaninate
CID 10928230
Mdl 27467A
CID 194915
2-O-benzyl 3-O-methyl 6,7-diphenyl-3-(trifluoromethyl)-1,4-dihydroisoquinoline-2,3-dicarboxylate
CID 135013540
benzyl (2R,4R)-4-benzyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10362761

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 44531135) is benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1C1CCCC1.
What is the InChIKey of benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is XQWCCRPHLJRBOT-DHWXLLNHSA-N. The full InChI is InChI=1S/C36H35NO4/c38-35-32(24-30-22-12-13-23-31(30)27-16-10-11-17-27)37(36(39)40-25-26-14-4-1-5-15-26)33(28-18-6-2-7-19-28)34(41-35)29-20-8-3-9-21-29/h1-9,12-15,18-23,27,32-34H,10-11,16-17,24-25H2/t32-,33-,34+/m0/s1.
What are the key properties of benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S,6R)-3-[(2-cyclopentylphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 44531135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).