1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

C13H14ClF2NO3 — CID 122036441

IUPAC1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H14ClF2NO3/c14-9-6-8(3-4-11(9)20-13(15)16)7-17-5-1-2-10(17)12(18)19/h3-4,6,10,13H,1-2,5,7H2,(H,18,19)
InChIKeyMKEGTKSJQDTLNH-UHFFFAOYSA-N
MW305.71 g/mol
LogP2.99
Rot. Bonds5

About 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122036441) has the molecular formula C13H14ClF2NO3 and a molecular weight of 305.71 g/mol. Its IUPAC name is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122036441
Molecular FormulaC13H14ClF2NO3
Molecular Weight305.71 g/mol
Exact Mass305.06
IUPAC Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H14ClF2NO3/c14-9-6-8(3-4-11(9)20-13(15)16)7-17-5-1-2-10(17)12(18)19/h3-4,6,10,13H,1-2,5,7H2,(H,18,19)
InChIKeyMKEGTKSJQDTLNH-UHFFFAOYSA-N
XLogP2.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038883
(2R)-1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038447
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
1-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119909233
(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038828
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 122036441) is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MKEGTKSJQDTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3/c14-9-6-8(3-4-11(9)20-13(15)16)7-17-5-1-2-10(17)12(18)19/h3-4,6,10,13H,1-2,5,7H2,(H,18,19).
What are the key properties of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.71 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122036441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).