(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid

C14H18N2O8S — CID 10474533

IUPAC(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)N3CCC[C@H]3C(=O)O)=C(CO)CS(=O)(=O)[C@H]12
InChIInChI=1S/C14H18N2O8S/c1-24-10-12(19)16-9(7(5-17)6-25(22,23)13(10)16)11(18)15-4-2-3-8(15)14(20)21/h8,10,13,17H,2-6H2,1H3,(H,20,21)/t8-,10-,13+/m0/s1
InChIKeyLPDCUWXVLAKGOJ-GMOODISLSA-N
MW374.37 g/mol
LogP-2.08
Rot. Bonds4

About (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 10474533) has the molecular formula C14H18N2O8S and a molecular weight of 374.37 g/mol. Its IUPAC name is (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID10474533
Molecular FormulaC14H18N2O8S
Molecular Weight374.37 g/mol
Exact Mass374.08
IUPAC Name(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C(=O)N2C(C(=O)N3CCC[C@H]3C(=O)O)=C(CO)CS(=O)(=O)[C@H]12
InChIInChI=1S/C14H18N2O8S/c1-24-10-12(19)16-9(7(5-17)6-25(22,23)13(10)16)11(18)15-4-2-3-8(15)14(20)21/h8,10,13,17H,2-6H2,1H3,(H,20,21)/t8-,10-,13+/m0/s1
InChIKeyLPDCUWXVLAKGOJ-GMOODISLSA-N
XLogP-2.08
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-(7-benzamido-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 57138860
tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67823435
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
[2-[benzyl(methyl)carbamoyl]-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 14760261
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355659
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 10474533) is (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid is CO[C@H]1C(=O)N2C(C(=O)N3CCC[C@H]3C(=O)O)=C(CO)CS(=O)(=O)[C@H]12.
What is the InChIKey of (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LPDCUWXVLAKGOJ-GMOODISLSA-N. The full InChI is InChI=1S/C14H18N2O8S/c1-24-10-12(19)16-9(7(5-17)6-25(22,23)13(10)16)11(18)15-4-2-3-8(15)14(20)21/h8,10,13,17H,2-6H2,1H3,(H,20,21)/t8-,10-,13+/m0/s1.
What are the key properties of (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6R,7S)-3-(hydroxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10474533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).