4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid

C20H24N2O4 — CID 67741253

IUPAC4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC1(C(c2ccccc2)N2CC(N)(C(=O)O)CC2C(=O)O)C=CC=CC1
InChIInChI=1S/C20H24N2O4/c1-19(10-6-3-7-11-19)16(14-8-4-2-5-9-14)22-13-20(21,18(25)26)12-15(22)17(23)24/h2-10,15-16H,11-13,21H2,1H3,(H,23,24)(H,25,26)
InChIKeyYXTDQIIYISQVDS-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.19
Rot. Bonds5

About 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid

4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 67741253) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID67741253
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC1(C(c2ccccc2)N2CC(N)(C(=O)O)CC2C(=O)O)C=CC=CC1
InChIInChI=1S/C20H24N2O4/c1-19(10-6-3-7-11-19)16(14-8-4-2-5-9-14)22-13-20(21,18(25)26)12-15(22)17(23)24/h2-10,15-16H,11-13,21H2,1H3,(H,23,24)(H,25,26)
InChIKeyYXTDQIIYISQVDS-UHFFFAOYSA-N
XLogP2.19
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid with MolForge

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Related Compounds

1-Benzyl-APDC
CID 15508178
(2R,4R)-4-Amino-1-naphthalen-1-ylmethyl-pyrrolidine-2,4-dicarboxylic acid
CID 10358265
(2R,4R)-4-amino-1-[(4-aminophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;trihydrochloride
CID 45264474
(2R,4R)-4-Amino-1-(3-chloro-benzyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302605
(2R,4R)-4-Amino-1-biphenyl-2-ylmethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302608
(2R,4R)-4-Amino-1-naphthalen-2-ylmethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302609
(2R,4R)-4-Amino-1-(2-chloro-benzyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302819
(2R,4R)-4-Amino-1-(3,3-diphenyl-propyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302855
(2R,4R)-4-Amino-1-(2,2-diphenyl-ethyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302856
(2R,4R)-4-Amino-1-biphenyl-4-ylmethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302913
(2R,4R)-4-Amino-1-(3-phenyl-propyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44302929
(2R,4R)-4-Amino-1-phenethyl-pyrrolidine-2,4-dicarboxylic acid
CID 44302930

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid (CID 67741253) is 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid is CC1(C(c2ccccc2)N2CC(N)(C(=O)O)CC2C(=O)O)C=CC=CC1.
What is the InChIKey of 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is YXTDQIIYISQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-19(10-6-3-7-11-19)16(14-8-4-2-5-9-14)22-13-20(21,18(25)26)12-15(22)17(23)24/h2-10,15-16H,11-13,21H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid?
4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 67741253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).