ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate

C31H30N2O2S — CID 165145801

IUPACethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cscc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O2S/c1-2-35-31(34)27-20-33(18-23-12-6-3-7-13-23)19-26(27)28-21-36-22-29(28)32-30(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,26-27H,2,18-20H2,1H3/t26-,27-/m1/s1
InChIKeyWISXEXUNPBKHAX-KAYWLYCHSA-N
MW494.66 g/mol
LogP6.70
Rot. Bonds8

About ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate

ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate (PubChem CID 165145801) has the molecular formula C31H30N2O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate
PubChem CID165145801
Molecular FormulaC31H30N2O2S
Molecular Weight494.66 g/mol
Exact Mass494.20
IUPAC Nameethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cscc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O2S/c1-2-35-31(34)27-20-33(18-23-12-6-3-7-13-23)19-26(27)28-21-36-22-29(28)32-30(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,26-27H,2,18-20H2,1H3/t26-,27-/m1/s1
InChIKeyWISXEXUNPBKHAX-KAYWLYCHSA-N
XLogP6.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-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

ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
CID 131726063
(3R,4S)-1-benzyl-4-(5-ethoxycarbonyl-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 175983803
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate (CID 165145801) is ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cscc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate?
The InChIKey is WISXEXUNPBKHAX-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H30N2O2S/c1-2-35-31(34)27-20-33(18-23-12-6-3-7-13-23)19-26(27)28-21-36-22-29(28)32-30(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,26-27H,2,18-20H2,1H3/t26-,27-/m1/s1.
What are the key properties of ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate?
ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate has a molecular weight of 494.66 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 165145801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).