(3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H18F3NO3 — CID 120951589

IUPAC(3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCC(CC=C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H18F3NO3/c1-3-5-9(6-4-2)12(19)18-7-10(13(20)21)11(8-18)14(15,16)17/h3-4,9-11H,1-2,5-8H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyUOJJBSJWWCLCGD-GHMZBOCLSA-N
MW305.30 g/mol
LogP2.48
Rot. Bonds6

About (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951589) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951589
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name(3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCC(CC=C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H18F3NO3/c1-3-5-9(6-4-2)12(19)18-7-10(13(20)21)11(8-18)14(15,16)17/h3-4,9-11H,1-2,5-8H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyUOJJBSJWWCLCGD-GHMZBOCLSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951589) is (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCC(CC=C)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UOJJBSJWWCLCGD-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-3-5-9(6-4-2)12(19)18-7-10(13(20)21)11(8-18)14(15,16)17/h3-4,9-11H,1-2,5-8H2,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-prop-2-enylpent-4-enoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).