cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid

C12H16F3NO3 — CID 114271779

IUPACcis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)N2CCC(C(F)(F)F)C2)C1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)9-3-4-16(6-9)10(17)7-1-2-8(5-7)11(18)19/h7-9H,1-6H2,(H,18,19)/t7-,8+,9?/m1/s1
InChIKeyCCMSNGQQGQQZPE-WGTSGOJVSA-N
MW279.26 g/mol
LogP1.90
Rot. Bonds2

About cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 114271779) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID114271779
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Namecis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)N2CCC(C(F)(F)F)C2)C1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)9-3-4-16(6-9)10(17)7-1-2-8(5-7)11(18)19/h7-9H,1-6H2,(H,18,19)/t7-,8+,9?/m1/s1
InChIKeyCCMSNGQQGQQZPE-WGTSGOJVSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 114271779) is cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)N2CCC(C(F)(F)F)C2)C1.
What is the InChIKey of cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is CCMSNGQQGQQZPE-WGTSGOJVSA-N. The full InChI is InChI=1S/C12H16F3NO3/c13-12(14,15)9-3-4-16(6-9)10(17)7-1-2-8(5-7)11(18)19/h7-9H,1-6H2,(H,18,19)/t7-,8+,9?/m1/s1.
What are the key properties of cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114271779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).