(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C16H20ClNO4 — CID 120953263

IUPAC(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO4/c1-10-8-18(9-12(10)16(20)21)15(19)6-4-11-3-5-14(22-2)13(17)7-11/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyVWAJYRALIMTLDB-ZYHUDNBSSA-N
MW325.79 g/mol
LogP2.46
Rot. Bonds5

About (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953263) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953263
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO4/c1-10-8-18(9-12(10)16(20)21)15(19)6-4-11-3-5-14(22-2)13(17)7-11/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyVWAJYRALIMTLDB-ZYHUDNBSSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
3-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60712683
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585
2-[1-(3-chloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928582
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953263) is (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(CCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1Cl.
What is the InChIKey of (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VWAJYRALIMTLDB-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-10-8-18(9-12(10)16(20)21)15(19)6-4-11-3-5-14(22-2)13(17)7-11/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).