(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O4 — CID 122014555

IUPAC(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2CCCOC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)9-5-17(4-8(9)10(18)19)11(20)16-7-2-1-3-21-6-7/h7-9H,1-6H2,(H,16,20)(H,18,19)/t7-,8-,9-/m1/s1
InChIKeyISGZBJZWXKFOJP-IWSPIJDZSA-N
MW310.27 g/mol
LogP1.07
Rot. Bonds2

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

(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014555) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014555
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2CCCOC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c13-12(14,15)9-5-17(4-8(9)10(18)19)11(20)16-7-2-1-3-21-6-7/h7-9H,1-6H2,(H,16,20)(H,18,19)/t7-,8-,9-/m1/s1
InChIKeyISGZBJZWXKFOJP-IWSPIJDZSA-N
XLogP1.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(oxan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001084
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014344
(3S,4S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003874
(3R)-1-(oxan-3-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81120821
N-(oxan-3-yl)-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
CID 142539991
(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011425
(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006288
(3S,4S)-1-(1,4-dioxane-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951534
(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007765
1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708921
(3S,4S)-1-(morpholine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103568

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014555) is (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)N[C@@H]2CCCOC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ISGZBJZWXKFOJP-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c13-12(14,15)9-5-17(4-8(9)10(18)19)11(20)16-7-2-1-3-21-6-7/h7-9H,1-6H2,(H,16,20)(H,18,19)/t7-,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).