(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3NO3 — CID 120951214

IUPAC(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H16F3NO3/c1-2-3-4-5-10(17)16-6-8(11(18)19)9(7-16)12(13,14)15/h2,8-9H,1,3-7H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyCIEGMUIFFCGLET-RKDXNWHRSA-N
MW279.26 g/mol
LogP2.06
Rot. Bonds5

About (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951214) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951214
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H16F3NO3/c1-2-3-4-5-10(17)16-6-8(11(18)19)9(7-16)12(13,14)15/h2,8-9H,1,3-7H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyCIEGMUIFFCGLET-RKDXNWHRSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951214) is (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCCCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CIEGMUIFFCGLET-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-2-3-4-5-10(17)16-6-8(11(18)19)9(7-16)12(13,14)15/h2,8-9H,1,3-7H2,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-hex-5-enoyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).