(3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid

C10H15NO6S — CID 140895589

IUPAC(3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid
SMILESCC1C2CC(S(=O)(=O)O)CC2C(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C10H15NO6S/c1-4-6-2-5(18(15,16)17)3-7(6)9(12)11-8(4)10(13)14/h4-8H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16,17)/t4?,5?,6?,7?,8-/m0/s1
InChIKeyMGMQFTDEYHJCLT-WNBHMGEASA-N
MW277.30 g/mol
LogP-0.51
Rot. Bonds2

About (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid

(3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid (PubChem CID 140895589) has the molecular formula C10H15NO6S and a molecular weight of 277.30 g/mol. Its IUPAC name is (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid
PubChem CID140895589
Molecular FormulaC10H15NO6S
Molecular Weight277.30 g/mol
Exact Mass277.06
IUPAC Name(3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid
SMILESCC1C2CC(S(=O)(=O)O)CC2C(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C10H15NO6S/c1-4-6-2-5(18(15,16)17)3-7(6)9(12)11-8(4)10(13)14/h4-8H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16,17)/t4?,5?,6?,7?,8-/m0/s1
InChIKeyMGMQFTDEYHJCLT-WNBHMGEASA-N
XLogP-0.51
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
CID 5287761
5-methyl-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 171036716
4-cyclopropyl-5-oxopyrrolidine-2-carboxylic acid
CID 115013532
cyclopropanesulfonic acid
CID 10419166
(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 174173317
2-oxoimidazolidine-4,5-dicarboxylic acid
CID 19082391
(2R,4R)-4-(methanesulfonamido)-5-oxopyrrolidine-2-carboxylic acid
CID 66985211
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 10290857
trans-(1R,3R)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99962548
1-oxo-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinoline-3-carboxylic acid
CID 54025439

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid?
The IUPAC name of (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid (CID 140895589) is (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid?
The canonical SMILES for (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid is CC1C2CC(S(=O)(=O)O)CC2C(=O)N[C@@H]1C(=O)O.
What is the InChIKey of (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid?
The InChIKey is MGMQFTDEYHJCLT-WNBHMGEASA-N. The full InChI is InChI=1S/C10H15NO6S/c1-4-6-2-5(18(15,16)17)3-7(6)9(12)11-8(4)10(13)14/h4-8H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16,17)/t4?,5?,6?,7?,8-/m0/s1.
What are the key properties of (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid?
(3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid has a molecular weight of 277.30 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-1-oxo-6-sulfo-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-3-carboxylic acid is sourced from PubChem (CID 140895589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).