(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

C13H20N2O2S2 — CID 59980401

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SC3CCNC3)S[C@H]12
InChIInChI=1S/C13H20N2O2S2/c1-3-9(16)10-11(17)15-7(2)13(19-12(10)15)18-8-4-5-14-6-8/h8-10,12,14,16H,3-6H2,1-2H3/t8?,9-,10+,12+/m0/s1
InChIKeyABXABNYULBEZHD-CATGTTOSSA-N
MW300.45 g/mol
LogP1.57
Rot. Bonds4

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59980401) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59980401
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SC3CCNC3)S[C@H]12
InChIInChI=1S/C13H20N2O2S2/c1-3-9(16)10-11(17)15-7(2)13(19-12(10)15)18-8-4-5-14-6-8/h8-10,12,14,16H,3-6H2,1-2H3/t8?,9-,10+,12+/m0/s1
InChIKeyABXABNYULBEZHD-CATGTTOSSA-N
XLogP1.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683943
(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980344
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70021388
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3S)-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980363
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980382
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70021022
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980391
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980306
N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide
CID 59980384
(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980470
(5R,6S)-3-(1,1-dioxothian-4-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70450846
6-(1-hydroxyethyl)-7-oxo-3-pyrrolidin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13231314

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59980401) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is CC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SC3CCNC3)S[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is ABXABNYULBEZHD-CATGTTOSSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-9(16)10-11(17)15-7(2)13(19-12(10)15)18-8-4-5-14-6-8/h8-10,12,14,16H,3-6H2,1-2H3/t8?,9-,10+,12+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one?
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 300.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59980401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).