(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H20N2O4S — CID 67787715

IUPAC(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCNCC3)C[C@H]12
InChIInChI=1S/C14H20N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h7-9,11,15,17H,2-6H2,1H3,(H,19,20)/t7?,9-,11?/m1/s1
InChIKeyLQGHYWXVHIWTAF-PUDKOPFASA-N
MW312.39 g/mol
LogP0.38
Rot. Bonds4

About (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67787715) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67787715
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCNCC3)C[C@H]12
InChIInChI=1S/C14H20N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h7-9,11,15,17H,2-6H2,1H3,(H,19,20)/t7?,9-,11?/m1/s1
InChIKeyLQGHYWXVHIWTAF-PUDKOPFASA-N
XLogP0.38
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(1-hydroxyethyl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13231314
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787805
(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70382622
2,2-dimethylpropanoyloxymethyl (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67787021
(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794170
(5R)-3-[1-(2-carboxypropanoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787832
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5R)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14124559
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6S)-3-[(3S,5S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842660
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3S,5S)-5-[(E)-(2-oxoazetidin-3-ylidene)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67917742
(5R,6S)-3-[(3S,5S)-5-[3-(dimethylamino)-2-methyl-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57257247
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517

Frequently Asked Questions

What is the IUPAC name of (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67787715) is (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCNCC3)C[C@H]12.
What is the InChIKey of (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LQGHYWXVHIWTAF-PUDKOPFASA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h7-9,11,15,17H,2-6H2,1H3,(H,19,20)/t7?,9-,11?/m1/s1.
What are the key properties of (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67787715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).