1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C12H17F3N2O3 — CID 115451731

IUPAC1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)8-2-1-5-17(6-8)10(20)16-7-11(3-4-11)9(18)19/h8H,1-7H2,(H,16,20)(H,18,19)
InChIKeyRDGNDHIYMZHZTO-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.84
Rot. Bonds3

About 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451731) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451731
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)8-2-1-5-17(6-8)10(20)16-7-11(3-4-11)9(18)19/h8H,1-7H2,(H,16,20)(H,18,19)
InChIKeyRDGNDHIYMZHZTO-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(6-azaspiro[2.5]octane-6-carbonylamino)methyl]-4,4-difluoropentanoic acid
CID 150587724
1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 43135809
1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 43135810
1-(3,3,3-Trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227686
3-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227690
2-[[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65222384
2-[[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65222918
2-[[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]pentanoic acid
CID 65223018
2-[[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]methyl]butanoic acid
CID 65226297
3-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530020
4-[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530204
2-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 65530211

Frequently Asked Questions

What is the IUPAC name of 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115451731) is 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RDGNDHIYMZHZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)8-2-1-5-17(6-8)10(20)16-7-11(3-4-11)9(18)19/h8H,1-7H2,(H,16,20)(H,18,19).
What are the key properties of 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).