1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid

C14H18N2O4 — CID 107737165

IUPAC1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N(C)c1cccc(O)c1
InChIInChI=1S/C14H18N2O4/c1-9-12(13(18)19)6-7-16(9)14(20)15(2)10-4-3-5-11(17)8-10/h3-5,8-9,12,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyBHAHKCIISBNTHO-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.74
Rot. Bonds2

About 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 107737165) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID107737165
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N(C)c1cccc(O)c1
InChIInChI=1S/C14H18N2O4/c1-9-12(13(18)19)6-7-16(9)14(20)15(2)10-4-3-5-11(17)8-10/h3-5,8-9,12,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyBHAHKCIISBNTHO-UHFFFAOYSA-N
XLogP1.74
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxyphenyl)-methylcarbamoyl]piperidine-2-carboxylic acid
CID 107737239
1-[(4-ethylphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377613
(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107734001
1-[(3-fluorophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782431
4-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 107737513
2-[4-[(3-hydroxyphenyl)-methylcarbamoyl]morpholin-3-yl]acetic acid
CID 107737154
1-[(3-fluorophenyl)-methylcarbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744236
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377108
5-[(3-hydroxyphenyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 107734002
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 107737165) is 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)N(C)c1cccc(O)c1.
What is the InChIKey of 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BHAHKCIISBNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-12(13(18)19)6-7-16(9)14(20)15(2)10-4-3-5-11(17)8-10/h3-5,8-9,12,17H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107737165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).