(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C15H18N2O3S2 — CID 174166269

IUPAC(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C2SCCS2)cc1)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C15H18N2O3S2/c18-13(12-2-1-7-17(12)15(19)20)16-11-5-3-10(4-6-11)14-21-8-9-22-14/h3-6,12,14H,1-2,7-9H2,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyUMVSIRAKJXBOER-LBPRGKRZSA-N
MW338.45 g/mol
LogP3.25
Rot. Bonds3

About (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 174166269) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID174166269
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C2SCCS2)cc1)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C15H18N2O3S2/c18-13(12-2-1-7-17(12)15(19)20)16-11-5-3-10(4-6-11)14-21-8-9-22-14/h3-6,12,14H,1-2,7-9H2,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyUMVSIRAKJXBOER-LBPRGKRZSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 70941882
(2S)-2-[[4-[2-[4-(cyclobutanecarbonylamino)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 129159208
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CID 118691660
2-[[4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 22181596
(2S)-2-[[4-[2-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 129159161
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 87939442
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201
N-(4-anilinophenyl)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxamide
CID 166197699
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 174166269) is (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(C2SCCS2)cc1)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is UMVSIRAKJXBOER-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c18-13(12-2-1-7-17(12)15(19)20)16-11-5-3-10(4-6-11)14-21-8-9-22-14/h3-6,12,14H,1-2,7-9H2,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,3-dithiolan-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174166269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).