3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid

C14H20N2O3 — CID 107321188

IUPAC3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(N)(C(=O)O)C2)cc(C)c1O
InChIInChI=1S/C14H20N2O3/c1-9-5-11(6-10(2)12(9)17)7-16-4-3-14(15,8-16)13(18)19/h5-6,17H,3-4,7-8,15H2,1-2H3,(H,18,19)
InChIKeySDDNVCWCERLYBD-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.00
Rot. Bonds3

About 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 107321188) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID107321188
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(N)(C(=O)O)C2)cc(C)c1O
InChIInChI=1S/C14H20N2O3/c1-9-5-11(6-10(2)12(9)17)7-16-4-3-14(15,8-16)13(18)19/h5-6,17H,3-4,7-8,15H2,1-2H3,(H,18,19)
InChIKeySDDNVCWCERLYBD-UHFFFAOYSA-N
XLogP1.00
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-amino-1-[(4-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321090
(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95206158
3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
3-amino-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324856
3-amino-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320746
3-amino-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324759
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321157
2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
CID 65055872
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 107321188) is 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid is Cc1cc(CN2CCC(N)(C(=O)O)C2)cc(C)c1O.
What is the InChIKey of 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SDDNVCWCERLYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-5-11(6-10(2)12(9)17)7-16-4-3-14(15,8-16)13(18)19/h5-6,17H,3-4,7-8,15H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).