2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid

C14H20N2O4S — CID 173448568

IUPAC2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid
SMILESNCCS(=O)Cc1ccccc1.O=C1CCC(C(=O)O)N1
InChIInChI=1S/C9H13NOS.C5H7NO3/c10-6-7-12(11)8-9-4-2-1-3-5-9;7-4-2-1-3(6-4)5(8)9/h1-5H,6-8,10H2;3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyKXZLOVRBNMKCLY-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.24
Rot. Bonds5

About 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid

2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid (PubChem CID 173448568) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid
PubChem CID173448568
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid
SMILESNCCS(=O)Cc1ccccc1.O=C1CCC(C(=O)O)N1
InChIInChI=1S/C9H13NOS.C5H7NO3/c10-6-7-12(11)8-9-4-2-1-3-5-9;7-4-2-1-3(6-4)5(8)9/h1-5H,6-8,10H2;3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyKXZLOVRBNMKCLY-UHFFFAOYSA-N
XLogP0.24
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-oxo(2,3,4,5-13C4,115N)azolidine-2-carboxylic acid
CID 76973407
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diphenylmethanone;5-oxopyrrolidine-2-carboxylic acid
CID 174442978
carbamic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 158032480
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CID 170846266
5-oxopyrrolidine-2-carboxylic acid;dihydrate
CID 175519070
iron;bis((2S)-5-oxopyrrolidine-2-carboxylic acid)
CID 90659612
(2R)-N-(2-aminoethyl)-N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 104859504
(2R)-5-oxo-N-phenylmethoxypyrrolidine-2-carboxamide
CID 103648882
dibenzyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid;iodide
CID 160811787
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid (CID 173448568) is 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid is NCCS(=O)Cc1ccccc1.O=C1CCC(C(=O)O)N1.
What is the InChIKey of 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is KXZLOVRBNMKCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS.C5H7NO3/c10-6-7-12(11)8-9-4-2-1-3-5-9;7-4-2-1-3(6-4)5(8)9/h1-5H,6-8,10H2;3H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid?
2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinylethanamine;5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 173448568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).