(3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid

C13H21NO5S — CID 120952453

IUPAC(3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO5S/c1-9-6-14(7-11(9)13(16)17)12(15)8-20(18,19)10-4-2-3-5-10/h9-11H,2-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyNXQIGFGRSDTDCD-MWLCHTKSSA-N
MW303.38 g/mol
LogP0.52
Rot. Bonds4

About (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952453) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952453
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name(3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C13H21NO5S/c1-9-6-14(7-11(9)13(16)17)12(15)8-20(18,19)10-4-2-3-5-10/h9-11H,2-8H2,1H3,(H,16,17)/t9-,11-/m1/s1
InChIKeyNXQIGFGRSDTDCD-MWLCHTKSSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentylsulfonyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414901
(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085644
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187
1-(cyclobutanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721542
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylic acid
CID 112602165
1-(3-amino-3-methylbutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64678468
(3S,4S)-1-(4,4-dimethylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953561
4-methyl-1-(2-piperidin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63719518
(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112440
(3S,4S)-1-[cyclopentylmethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085926
(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719541

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952453) is (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NXQIGFGRSDTDCD-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-9-6-14(7-11(9)13(16)17)12(15)8-20(18,19)10-4-2-3-5-10/h9-11H,2-8H2,1H3,(H,16,17)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyclopentylsulfonylacetyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).