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

C16H18ClNO3 — CID 72857440

IUPAC(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1C1CC1
InChIInChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-15(19)18-8-12(10-5-6-10)13(9-18)16(20)21/h1-4,10,12-13H,5-9H2,(H,20,21)/t12-,13+/m0/s1
InChIKeyLBVUFRFLNJORSN-QWHCGFSZSA-N
MW307.78 g/mol
LogP2.45
Rot. Bonds4

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

(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 72857440) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID72857440
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1C1CC1
InChIInChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-15(19)18-8-12(10-5-6-10)13(9-18)16(20)21/h1-4,10,12-13H,5-9H2,(H,20,21)/t12-,13+/m0/s1
InChIKeyLBVUFRFLNJORSN-QWHCGFSZSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
(3S*,4R*)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70721119
(3S*,4S*)-4-cyclopropyl-1-[4-(4-fluorophenyl)butanoyl]-3-pyrrolidinecarboxylic acid
CID 72888254
(3S*,4S*)-4-isopropyl-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72916943
1-(4-Chlorophenethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2779686
(2R,3R)-2-(2-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 6485997
(3aS*,6aS*)-2-[(2-chloro-6-fluorophenyl)acetyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 77088887
(3S)-3-[3-(2-chlorophenyl)propanoylamino]-3-cyclopropylpropanoic acid
CID 97234187
(3R,4R)-4-cyclopropyl-1-[2-(3-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978808
(3R,4R)-4-cyclopropyl-1-[2-(2-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979904
(3S,4S)-1-pent-4-enoyl-4-phenylpyrrolidine-3-carboxylic acid
CID 121976784
(3S,4S)-1-(cyclohex-3-ene-1-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 121976913

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 72857440) is (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2ccccc2Cl)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is LBVUFRFLNJORSN-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-15(19)18-8-12(10-5-6-10)13(9-18)16(20)21/h1-4,10,12-13H,5-9H2,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 2.45, 4 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-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72857440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).