1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

C14H17ClN2O4 — CID 61192553

IUPAC1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2O4/c1-21-11-6-12(13(18)19)17(8-11)14(20)16-7-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMMROMAJHCIHHGI-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.72
Rot. Bonds4

About 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 61192553) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID61192553
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2O4/c1-21-11-6-12(13(18)19)17(8-11)14(20)16-7-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyMMROMAJHCIHHGI-UHFFFAOYSA-N
XLogP1.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-1-[(6-methyl-3-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62996183
4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62057072
4-methoxy-1-(1,2-oxazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106421059
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
4-methoxy-1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192351
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61468601
1-[2-(carbamoylamino)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 83113219
1-(cyclobutylmethylcarbamoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61197043
4-methoxy-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61206593
(2R,4R)-1-[(3,4-difluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000456
1-(5-chloro-2-iodobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 103932758
4-methoxy-1-(2-thiophen-2-ylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61189499

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 61192553) is 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is MMROMAJHCIHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-11-6-12(13(18)19)17(8-11)14(20)16-7-9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61192553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).