(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid

C16H20ClNO5 — CID 125148834

IUPAC(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@@H]2C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C16H20ClNO5/c1-9(2)23-14-11(17)7-10(8-13(14)22-3)15(19)18-6-4-5-12(18)16(20)21/h7-9,12H,4-6H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyLHZKFYNMYFXYQS-GFCCVEGCSA-N
MW341.79 g/mol
LogP2.83
Rot. Bonds5

About (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 125148834) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID125148834
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@@H]2C(=O)O)cc(Cl)c1OC(C)C
InChIInChI=1S/C16H20ClNO5/c1-9(2)23-14-11(17)7-10(8-13(14)22-3)15(19)18-6-4-5-12(18)16(20)21/h7-9,12H,4-6H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyLHZKFYNMYFXYQS-GFCCVEGCSA-N
XLogP2.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61136443
(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114903
1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperidine-2-carboxamide
CID 112758761
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134045871
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398
(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 56777543
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 69378911

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid (CID 125148834) is (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2CCC[C@@H]2C(=O)O)cc(Cl)c1OC(C)C.
What is the InChIKey of (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LHZKFYNMYFXYQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20ClNO5/c1-9(2)23-14-11(17)7-10(8-13(14)22-3)15(19)18-6-4-5-12(18)16(20)21/h7-9,12H,4-6H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125148834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).