(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid

C14H16ClNO4 — CID 92924493

IUPAC(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCOc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4/c15-10-3-5-11(6-4-10)20-9-7-13(17)16-8-1-2-12(16)14(18)19/h3-6,12H,1-2,7-9H2,(H,18,19)/t12-/m0/s1
InChIKeyQPZJEHLBRXNKAQ-LBPRGKRZSA-N
MW297.74 g/mol
LogP2.18
Rot. Bonds5

About (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 92924493) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID92924493
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCOc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4/c15-10-3-5-11(6-4-10)20-9-7-13(17)16-8-1-2-12(16)14(18)19/h3-6,12H,1-2,7-9H2,(H,18,19)/t12-/m0/s1
InChIKeyQPZJEHLBRXNKAQ-LBPRGKRZSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
(2S)-1-(3-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxylic acid
CID 110837105
1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167136
(3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 129382420
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566
(2R)-1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371132

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid (CID 92924493) is (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCOc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QPZJEHLBRXNKAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-10-3-5-11(6-4-10)20-9-7-13(17)16-8-1-2-12(16)14(18)19/h3-6,12H,1-2,7-9H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 92924493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).