(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid

C16H18N2O2S — CID 164632223

IUPAC(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ncc(CN2CC[C@](C(=O)O)(c3ccccc3)C2)s1
InChIInChI=1S/C16H18N2O2S/c1-12-17-9-14(21-12)10-18-8-7-16(11-18,15(19)20)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyHYWMVNYAKVNWBR-MRXNPFEDSA-N
MW302.40 g/mol
LogP2.68
Rot. Bonds4

About (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid

(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid (PubChem CID 164632223) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
PubChem CID164632223
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ncc(CN2CC[C@](C(=O)O)(c3ccccc3)C2)s1
InChIInChI=1S/C16H18N2O2S/c1-12-17-9-14(21-12)10-18-8-7-16(11-18,15(19)20)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyHYWMVNYAKVNWBR-MRXNPFEDSA-N
XLogP2.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16187344
Ethyl 4-(3-fluorobenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate
CID 16190623
2-[2-[(2-Methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 71579826
Ethyl 3-(2-methylbenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxylate
CID 45182707
2-[4-(5-Methyl-1,3-thiazol-2-yl)phenyl]propanoic acid
CID 15163941
2-[4-(5-Ethyl-1,3-thiazol-2-yl)phenyl]propanoic acid
CID 15163942
Ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylate
CID 25452708
(3S*,4R*)-4-(3-fluorophenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70743215
2-(Aminomethyl)-2-(3,5-difluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 106490384
2-(Aminomethyl)-2-(3-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 106490480
2-(Aminomethyl)-2-(2-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 106490639
2-(Aminomethyl)-2-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 106490972

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid (CID 164632223) is (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid is Cc1ncc(CN2CC[C@](C(=O)O)(c3ccccc3)C2)s1.
What is the InChIKey of (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is HYWMVNYAKVNWBR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12-17-9-14(21-12)10-18-8-7-16(11-18,15(19)20)13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164632223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).