dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate

C25H29NO4 — CID 164643868

IUPACdibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CN(C2CCCC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO4/c27-24(29-17-19-9-3-1-4-10-19)22-15-26(21-13-7-8-14-21)16-23(22)25(28)30-18-20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2/t22-,23-/m1/s1
InChIKeyNJSFBZQCWZUHRO-DHIUTWEWSA-N
MW407.51 g/mol
LogP3.96
Rot. Bonds7

About dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate

dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate (PubChem CID 164643868) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
PubChem CID164643868
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Namedibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CN(C2CCCC2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO4/c27-24(29-17-19-9-3-1-4-10-19)22-15-26(21-13-7-8-14-21)16-23(22)25(28)30-18-20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2/t22-,23-/m1/s1
InChIKeyNJSFBZQCWZUHRO-DHIUTWEWSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
CID 24998025
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 58143112
benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
CID 134419696
1-cyclobutyl-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112545077
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861

Frequently Asked Questions

What is the IUPAC name of dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate (CID 164643868) is dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate is O=C(OCc1ccccc1)[C@@H]1CN(C2CCCC2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate?
The InChIKey is NJSFBZQCWZUHRO-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29NO4/c27-24(29-17-19-9-3-1-4-10-19)22-15-26(21-13-7-8-14-21)16-23(22)25(28)30-18-20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2/t22-,23-/m1/s1.
What are the key properties of dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate?
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 164643868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).