2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid

C12H17F3N2O3 — CID 79846572

IUPAC2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)C2(C(F)(F)F)CCNC2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(4-5-16-7-11)9(20)17-10(2-1-3-10)6-8(18)19/h16H,1-7H2,(H,17,20)(H,18,19)
InChIKeyRHGSCEMPHVETJI-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.04
Rot. Bonds4

About 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid

2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid (PubChem CID 79846572) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
PubChem CID79846572
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)C2(C(F)(F)F)CCNC2)CCC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(4-5-16-7-11)9(20)17-10(2-1-3-10)6-8(18)19/h16H,1-7H2,(H,17,20)(H,18,19)
InChIKeyRHGSCEMPHVETJI-UHFFFAOYSA-N
XLogP1.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidin-2-yl]acetic acid
CID 63708444
6-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid
CID 63710233
1-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 63710241
7-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]heptanoic acid
CID 63710403
4-Methyl-4-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 63710951
4-Methyl-6-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]hexanoic acid
CID 64366762
2-[1-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclopentyl]acetic acid
CID 64699770
3-Methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 64702500
2-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 64812717
1-[2-(1-Aminocyclobutyl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 79853878
1-[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 81161266
2-[1-[[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]cyclobutyl]acetic acid
CID 81164780

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid (CID 79846572) is 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)C2(C(F)(F)F)CCNC2)CCC1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
The InChIKey is RHGSCEMPHVETJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(4-5-16-7-11)9(20)17-10(2-1-3-10)6-8(18)19/h16H,1-7H2,(H,17,20)(H,18,19).
What are the key properties of 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid has a molecular weight of 294.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79846572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).