ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate

C22H27NO4 — CID 172878554

IUPACethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H27NO4/c1-4-27-22(24)21-15-23(13-16-8-6-5-7-9-16)14-20(21)17-10-18(25-2)12-19(11-17)26-3/h5-12,20-21H,4,13-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyXFKAPIJUMAIHRA-RTWAWAEBSA-N
MW369.46 g/mol
LogP3.48
Rot. Bonds7

About ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate

ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 172878554) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID172878554
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H27NO4/c1-4-27-22(24)21-15-23(13-16-8-6-5-7-9-16)14-20(21)17-10-18(25-2)12-19(11-17)26-3/h5-12,20-21H,4,13-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyXFKAPIJUMAIHRA-RTWAWAEBSA-N
XLogP3.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
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
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate
CID 165145801
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate (CID 172878554) is ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is XFKAPIJUMAIHRA-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-27-22(24)21-15-23(13-16-8-6-5-7-9-16)14-20(21)17-10-18(25-2)12-19(11-17)26-3/h5-12,20-21H,4,13-15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate?
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 172878554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).