(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C14H18ClF3N2O3S — CID 120953753

IUPAC(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1CNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H17F3N2O3S.ClH/c1-8-2-3-23-11(8)4-18-12(20)7-19-5-9(13(21)22)10(6-19)14(15,16)17;/h2-3,9-10H,4-7H2,1H3,(H,18,20)(H,21,22);1H/t9-,10-;/m1./s1
InChIKeyDDAFMDGQIHKZKB-DHTOPLTISA-N
MW386.82 g/mol
LogP2.29
Rot. Bonds5

About (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953753) has the molecular formula C14H18ClF3N2O3S and a molecular weight of 386.82 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953753
Molecular FormulaC14H18ClF3N2O3S
Molecular Weight386.82 g/mol
Exact Mass386.07
IUPAC Name(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccsc1CNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H17F3N2O3S.ClH/c1-8-2-3-23-11(8)4-18-12(20)7-19-5-9(13(21)22)10(6-19)14(15,16)17;/h2-3,9-10H,4-7H2,1H3,(H,18,20)(H,21,22);1H/t9-,10-;/m1./s1
InChIKeyDDAFMDGQIHKZKB-DHTOPLTISA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953753) is (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1ccsc1CNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is DDAFMDGQIHKZKB-DHTOPLTISA-N. The full InChI is InChI=1S/C14H17F3N2O3S.ClH/c1-8-2-3-23-11(8)4-18-12(20)7-19-5-9(13(21)22)10(6-19)14(15,16)17;/h2-3,9-10H,4-7H2,1H3,(H,18,20)(H,21,22);1H/t9-,10-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 386.82 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).