1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H17ClN2O2S — CID 165457313

IUPAC1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(Cc2ccccc2)CC1c1nccs1
InChIInChI=1S/C15H16N2O2S.ClH/c18-15(19)13-10-17(8-11-4-2-1-3-5-11)9-12(13)14-16-6-7-20-14;/h1-7,12-13H,8-10H2,(H,18,19);1H
InChIKeyYLZSIPCARFKBSR-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.87
Rot. Bonds4

About 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride

1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 165457313) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID165457313
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CN(Cc2ccccc2)CC1c1nccs1
InChIInChI=1S/C15H16N2O2S.ClH/c18-15(19)13-10-17(8-11-4-2-1-3-5-11)9-12(13)14-16-6-7-20-14;/h1-7,12-13H,8-10H2,(H,18,19);1H
InChIKeyYLZSIPCARFKBSR-UHFFFAOYSA-N
XLogP2.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
1-benzyl-4-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 165457312
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4R)-4-phenyl-1-(thieno[3,2-b]pyridin-6-ylmethyl)pyrrolidine-3-carboxylic acid
CID 154843913
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 165457313) is 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CN(Cc2ccccc2)CC1c1nccs1.
What is the InChIKey of 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is YLZSIPCARFKBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S.ClH/c18-15(19)13-10-17(8-11-4-2-1-3-5-11)9-12(13)14-16-6-7-20-14;/h1-7,12-13H,8-10H2,(H,18,19);1H.
What are the key properties of 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 324.83 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 165457313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).