benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate

C25H30FNO3 — CID 131722700

IUPACbenzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
SMILESCC1[C@H](CO)[C@@H](c2cccc(F)c2)CN1[C@H](CC1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30FNO3/c1-17-23(15-28)22(20-8-5-9-21(26)13-20)14-27(17)24(12-18-10-11-18)25(29)30-16-19-6-3-2-4-7-19/h2-9,13,17-18,22-24,28H,10-12,14-16H2,1H3/t17?,22-,23+,24-/m1/s1
InChIKeyGDRXSSANQWNRIV-VBAYUIROSA-N
MW411.52 g/mol
LogP4.13
Rot. Bonds8

About benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate

benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate (PubChem CID 131722700) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
PubChem CID131722700
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Namebenzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate
SMILESCC1[C@H](CO)[C@@H](c2cccc(F)c2)CN1[C@H](CC1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30FNO3/c1-17-23(15-28)22(20-8-5-9-21(26)13-20)14-27(17)24(12-18-10-11-18)25(29)30-16-19-6-3-2-4-7-19/h2-9,13,17-18,22-24,28H,10-12,14-16H2,1H3/t17?,22-,23+,24-/m1/s1
InChIKeyGDRXSSANQWNRIV-VBAYUIROSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342676
benzyl (2R)-3-cyclopentyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 86757208
benzyl 3-cyclobutyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
CID 18342673
benzyl (2R)-2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
CID 142021426
benzyl (2R)-3-cyclobutyl-2-[3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoate
CID 70109930
benzyl 2-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoate
CID 142020894
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 1-[[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 86760284
(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963376
(2R)-3-ethyl-2-[(3S,4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]pentanoic acid
CID 20664083
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate?
The IUPAC name of benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate (CID 131722700) is benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate?
The canonical SMILES for benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate is CC1[C@H](CO)[C@@H](c2cccc(F)c2)CN1[C@H](CC1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate?
The InChIKey is GDRXSSANQWNRIV-VBAYUIROSA-N. The full InChI is InChI=1S/C25H30FNO3/c1-17-23(15-28)22(20-8-5-9-21(26)13-20)14-27(17)24(12-18-10-11-18)25(29)30-16-19-6-3-2-4-7-19/h2-9,13,17-18,22-24,28H,10-12,14-16H2,1H3/t17?,22-,23+,24-/m1/s1.
What are the key properties of benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate?
benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate has a molecular weight of 411.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-cyclopropyl-2-[(3R,4S)-4-(3-fluorophenyl)-3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 131722700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).