(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C14H20ClF3N2O3 — CID 120953929

IUPAC(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESC=CCN(CC=C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H19F3N2O3.ClH/c1-3-5-19(6-4-2)12(20)9-18-7-10(13(21)22)11(8-18)14(15,16)17;/h3-4,10-11H,1-2,5-9H2,(H,21,22);1H/t10-,11-;/m1./s1
InChIKeyCDSNCGQQDZIRNA-NDXYWBNTSA-N
MW356.77 g/mol
LogP1.80
Rot. Bonds7

About (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953929) has the molecular formula C14H20ClF3N2O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953929
Molecular FormulaC14H20ClF3N2O3
Molecular Weight356.77 g/mol
Exact Mass356.11
IUPAC Name(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESC=CCN(CC=C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H19F3N2O3.ClH/c1-3-5-19(6-4-2)12(20)9-18-7-10(13(21)22)11(8-18)14(15,16)17;/h3-4,10-11H,1-2,5-9H2,(H,21,22);1H/t10-,11-;/m1./s1
InChIKeyCDSNCGQQDZIRNA-NDXYWBNTSA-N
XLogP1.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953929) is (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is C=CCN(CC=C)C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is CDSNCGQQDZIRNA-NDXYWBNTSA-N. The full InChI is InChI=1S/C14H19F3N2O3.ClH/c1-3-5-19(6-4-2)12(20)9-18-7-10(13(21)22)11(8-18)14(15,16)17;/h3-4,10-11H,1-2,5-9H2,(H,21,22);1H/t10-,11-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 356.77 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).