(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid

C10H12ClNO2S — CID 122038756

IUPAC(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccsc1Cl
InChIInChI=1S/C10H12ClNO2S/c11-9-7(3-5-15-9)6-12-4-1-2-8(12)10(13)14/h3,5,8H,1-2,4,6H2,(H,13,14)/t8-/m0/s1
InChIKeyLMBVOHSMYHIIFP-QMMMGPOBSA-N
MW245.73 g/mol
LogP2.45
Rot. Bonds3

About (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038756) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038756
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1Cc1ccsc1Cl
InChIInChI=1S/C10H12ClNO2S/c11-9-7(3-5-15-9)6-12-4-1-2-8(12)10(13)14/h3,5,8H,1-2,4,6H2,(H,13,14)/t8-/m0/s1
InChIKeyLMBVOHSMYHIIFP-QMMMGPOBSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid (CID 122038756) is (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1Cc1ccsc1Cl.
What is the InChIKey of (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMBVOHSMYHIIFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c11-9-7(3-5-15-9)6-12-4-1-2-8(12)10(13)14/h3,5,8H,1-2,4,6H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 245.73 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).