(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid

C11H19NO7 — CID 171391304

IUPAC(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1[13CH2][13C](=O)[13C@@H](O)[13C@H](O)[13C@@H](O)[13CH2]O
InChIInChI=1S/C11H19NO7/c13-5-8(15)10(17)9(16)7(14)4-12-3-1-2-6(12)11(18)19/h6,8-10,13,15-17H,1-5H2,(H,18,19)/t6-,8-,9+,10+/m0/s1/i4+1,5+1,7+1,8+1,9+1,10+1
InChIKeyQQBMYMKLRZUCDK-VMCVBZOJSA-N
MW283.23 g/mol
LogP-2.82
Rot. Bonds7

About (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid (PubChem CID 171391304) has the molecular formula C11H19NO7 and a molecular weight of 283.23 g/mol. Its IUPAC name is (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid
PubChem CID171391304
Molecular FormulaC11H19NO7
Molecular Weight283.23 g/mol
Exact Mass283.14
IUPAC Name(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1[13CH2][13C](=O)[13C@@H](O)[13C@H](O)[13C@@H](O)[13CH2]O
InChIInChI=1S/C11H19NO7/c13-5-8(15)10(17)9(16)7(14)4-12-3-1-2-6(12)11(18)19/h6,8-10,13,15-17H,1-5H2,(H,18,19)/t6-,8-,9+,10+/m0/s1/i4+1,5+1,7+1,8+1,9+1,10+1
InChIKeyQQBMYMKLRZUCDK-VMCVBZOJSA-N
XLogP-2.82
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 5-2.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
1-(2-chloroprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 13396240
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylic acid
CID 51440975
CID 66737893
CID 66737893
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
(2S)-1-[2-(dicyclopropylmethylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910676
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid (CID 171391304) is (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1[13CH2][13C](=O)[13C@@H](O)[13C@H](O)[13C@@H](O)[13CH2]O.
What is the InChIKey of (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QQBMYMKLRZUCDK-VMCVBZOJSA-N. The full InChI is InChI=1S/C11H19NO7/c13-5-8(15)10(17)9(16)7(14)4-12-3-1-2-6(12)11(18)19/h6,8-10,13,15-17H,1-5H2,(H,18,19)/t6-,8-,9+,10+/m0/s1/i4+1,5+1,7+1,8+1,9+1,10+1.
What are the key properties of (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid has a molecular weight of 283.23 g/mol, XLogP of -2.82, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171391304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).