(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H17NO5 — CID 10357486

IUPAC(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C3=CCOCC3)C[C@H]12
InChIInChI=1S/C14H17NO5/c1-7(16)11-10-6-9(8-2-4-20-5-3-8)12(14(18)19)15(10)13(11)17/h2,7,10-11,16H,3-6H2,1H3,(H,18,19)/t7-,10-,11-/m1/s1
InChIKeyICABGGRRZARRLF-AVPPRXQKSA-N
MW279.29 g/mol
LogP0.28
Rot. Bonds3

About (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10357486) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10357486
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C3=CCOCC3)C[C@H]12
InChIInChI=1S/C14H17NO5/c1-7(16)11-10-6-9(8-2-4-20-5-3-8)12(14(18)19)15(10)13(11)17/h2,7,10-11,16H,3-6H2,1H3,(H,18,19)/t7-,10-,11-/m1/s1
InChIKeyICABGGRRZARRLF-AVPPRXQKSA-N
XLogP0.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844617
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844823
(5R,6R)-6-(1-hydroxyethyl)-7-oxo-3-sulfo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163056121
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(5,6,7-trimethylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20698558
(5R,6S)-3-[3-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58714233
6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059813
(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844296
3-[4-(dimethylcarbamothioyl)thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10292349

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10357486) is (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(C3=CCOCC3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ICABGGRRZARRLF-AVPPRXQKSA-N. The full InChI is InChI=1S/C14H17NO5/c1-7(16)11-10-6-9(8-2-4-20-5-3-8)12(14(18)19)15(10)13(11)17/h2,7,10-11,16H,3-6H2,1H3,(H,18,19)/t7-,10-,11-/m1/s1.
What are the key properties of (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(3,6-dihydro-2H-pyran-4-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10357486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).