(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid

C14H16ClNO2 — CID 138487442

IUPAC(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@@H](c2cccc(Cl)c2)N1C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-9(2)12-6-7-13(16(12)14(17)18)10-4-3-5-11(15)8-10/h3-5,8,12-13H,1,6-7H2,2H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyDLWCOKDKHLFLEF-OLZOCXBDSA-N
MW265.74 g/mol
LogP4.10
Rot. Bonds2

About (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid

(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid (PubChem CID 138487442) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid
PubChem CID138487442
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@@H](c2cccc(Cl)c2)N1C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-9(2)12-6-7-13(16(12)14(17)18)10-4-3-5-11(15)8-10/h3-5,8,12-13H,1,6-7H2,2H3,(H,17,18)/t12-,13+/m1/s1
InChIKeyDLWCOKDKHLFLEF-OLZOCXBDSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199879
2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138487630
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
1-[1-[(2R,5S)-1-(2-aminopropanoyl)-5-(3-chlorophenyl)pyrrolidin-2-yl]ethyl]pyrrolidin-2-one
CID 138487607
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
N-[1-[(2R,5S)-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidin-2-yl]-2,2,2-trifluoroethyl]acetamide
CID 138487712
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
CID 70623192

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid (CID 138487442) is (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid is C=C(C)[C@H]1CC[C@@H](c2cccc(Cl)c2)N1C(=O)O.
What is the InChIKey of (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid?
The InChIKey is DLWCOKDKHLFLEF-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-9(2)12-6-7-13(16(12)14(17)18)10-4-3-5-11(15)8-10/h3-5,8,12-13H,1,6-7H2,2H3,(H,17,18)/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid?
(2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid has a molecular weight of 265.74 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138487442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).