(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H19F3N2O4 — CID 122011425

IUPAC(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC1CCC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C13H19F3N2O4/c1-22-8-3-2-7(4-8)17-12(21)18-5-9(11(19)20)10(6-18)13(14,15)16/h7-10H,2-6H2,1H3,(H,17,21)(H,19,20)/t7?,8?,9-,10-/m1/s1
InChIKeyRURBVXHPMOJYJC-YDYPAMBWSA-N
MW324.30 g/mol
LogP1.46
Rot. Bonds3

About (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122011425) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122011425
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC1CCC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C13H19F3N2O4/c1-22-8-3-2-7(4-8)17-12(21)18-5-9(11(19)20)10(6-18)13(14,15)16/h7-10H,2-6H2,1H3,(H,17,21)(H,19,20)/t7?,8?,9-,10-/m1/s1
InChIKeyRURBVXHPMOJYJC-YDYPAMBWSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014344
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
(3S,4S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003874
N-(3-methoxycyclopentyl)-3-methylpiperidine-1-carboxamide
CID 103082501
4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 149145912
(3S,4S)-1-(oxan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001084
4-[(3-methoxycyclopentyl)carbamoyl]morpholine-2-carboxylic acid
CID 114118255
(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014555
(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006288
3-[(4-methoxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032810
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
[(1S,3S)-3-methoxycyclopentyl]carbamic acid
CID 135318660

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122011425) is (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC1CCC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1.
What is the InChIKey of (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RURBVXHPMOJYJC-YDYPAMBWSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-22-8-3-2-7(4-8)17-12(21)18-5-9(11(19)20)10(6-18)13(14,15)16/h7-10H,2-6H2,1H3,(H,17,21)(H,19,20)/t7?,8?,9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).