benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C28H29NO4 — CID 10813139

IUPACbenzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESC=C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H29NO4/c1-2-25-27(32-20-23-14-8-4-9-15-23)26(31-19-22-12-6-3-7-13-22)18-29(25)28(30)33-21-24-16-10-5-11-17-24/h2-17,25-27H,1,18-21H2/t25-,26-,27-/m0/s1
InChIKeyQQFOFZARJHVSPW-QKDODKLFSA-N
MW443.54 g/mol
LogP5.36
Rot. Bonds9

About benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 10813139) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID10813139
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namebenzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESC=C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H29NO4/c1-2-25-27(32-20-23-14-8-4-9-15-23)26(31-19-22-12-6-3-7-13-22)18-29(25)28(30)33-21-24-16-10-5-11-17-24/h2-17,25-27H,1,18-21H2/t25-,26-,27-/m0/s1
InChIKeyQQFOFZARJHVSPW-QKDODKLFSA-N
XLogP5.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate 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

Benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 44560548
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
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-prop-2-enylpiperidine
CID 44276223
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
(S)-(+)-4-benzyl-3-benzyloxyacetyl-2-oxazolidinone
CID 11001904
2-Oxazolidinone, 3-[(phenylmethoxy)acetyl]-4-(phenylmethyl)-, (4S)-
CID 10947332

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 10813139) is benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is C=C[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is QQFOFZARJHVSPW-QKDODKLFSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-25-27(32-20-23-14-8-4-9-15-23)26(31-19-22-12-6-3-7-13-22)18-29(25)28(30)33-21-24-16-10-5-11-17-24/h2-17,25-27H,1,18-21H2/t25-,26-,27-/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10813139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).