2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid

C19H25F3N2O2 — CID 91415542

IUPAC2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@H](N(Cc2ccc(C(F)(F)F)cc2)C2CCCC2)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)15-7-5-14(6-8-15)11-24(16-3-1-2-4-16)17-9-10-23(12-17)13-18(25)26/h5-8,16-17H,1-4,9-13H2,(H,25,26)/t17-/m0/s1
InChIKeyJUNVAMKCLHAXJB-KRWDZBQOSA-N
MW370.42 g/mol
LogP3.61
Rot. Bonds6

About 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid

2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid (PubChem CID 91415542) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid
PubChem CID91415542
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@H](N(Cc2ccc(C(F)(F)F)cc2)C2CCCC2)C1
InChIInChI=1S/C19H25F3N2O2/c20-19(21,22)15-7-5-14(6-8-15)11-24(16-3-1-2-4-16)17-9-10-23(12-17)13-18(25)26/h5-8,16-17H,1-4,9-13H2,(H,25,26)/t17-/m0/s1
InChIKeyJUNVAMKCLHAXJB-KRWDZBQOSA-N
XLogP3.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,8-Bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436667
2-[4-[Phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063284
2-[4-[[3-(Trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 25063612
2-[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
CID 43397324
2-[2-[4-(Trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
CID 54369947
2-[4,11-Bis(carboxymethyl)-8-[difluoro-(2,3,4-trifluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 54573840
2-[4-[4-Methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
CID 57987339
2-[4-(2,8-Dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
CID 59201261
(Carboxymethyl(4-trifluoromethylbenzyl)amino)acetic acid
CID 63646637
[(3S)-1-benzyl-4-fluoropyrrolidin-3-yl]-[(2S)-1,1-difluoropropan-2-yl]carbamic acid
CID 66697916
[(3S)-1-benzylpyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66709070
[(3S)-1-benzylpyrrolidin-3-yl]-(1,1,1-trifluoropropan-2-yl)carbamic acid
CID 66709071

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid (CID 91415542) is 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid is O=C(O)CN1CC[C@H](N(Cc2ccc(C(F)(F)F)cc2)C2CCCC2)C1.
What is the InChIKey of 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid?
The InChIKey is JUNVAMKCLHAXJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-19(21,22)15-7-5-14(6-8-15)11-24(16-3-1-2-4-16)17-9-10-23(12-17)13-18(25)26/h5-8,16-17H,1-4,9-13H2,(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid?
2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid has a molecular weight of 370.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 91415542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).