(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C14H16ClNO3 — CID 98536830

IUPAC(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-9-7-16(8-11(9)14(18)19)13(17)6-10-4-2-3-5-12(10)15/h2-5,9,11H,6-8H2,1H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyRQUQBNAJSNJLRK-MWLCHTKSSA-N
MW281.74 g/mol
LogP2.06
Rot. Bonds3

About (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98536830) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98536830
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-9-7-16(8-11(9)14(18)19)13(17)6-10-4-2-3-5-12(10)15/h2-5,9,11H,6-8H2,1H3,(H,18,19)/t9-,11-/m1/s1
InChIKeyRQUQBNAJSNJLRK-MWLCHTKSSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-hydroxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 80741465
2-(2-chlorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662368
2-(2-chlorophenyl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934709
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
(3S,4S)-1-[1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953492
1-[2-(2,5-dimethylphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722057
1-[2-(2-chlorophenyl)acetyl]-3-methylpiperidin-4-one
CID 114499855
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
2-(2-aminophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79189038
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 98536830) is (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RQUQBNAJSNJLRK-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-7-16(8-11(9)14(18)19)13(17)6-10-4-2-3-5-12(10)15/h2-5,9,11H,6-8H2,1H3,(H,18,19)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98536830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).