1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid

C28H33ClN2O2 — CID 155133841

IUPAC1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C28H33ClN2O2/c29-24-13-22(28-14-19-10-20(15-28)12-21(11-19)16-28)5-8-25(24)30-23-6-3-18(4-7-23)17-31-9-1-2-26(31)27(32)33/h3-8,13,19-21,26,30H,1-2,9-12,14-17H2,(H,32,33)
InChIKeyJYZJNCFQCSWBQI-UHFFFAOYSA-N
MW465.04 g/mol
LogP6.60
Rot. Bonds6

About 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155133841) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155133841
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1
InChIInChI=1S/C28H33ClN2O2/c29-24-13-22(28-14-19-10-20(15-28)12-21(11-19)16-28)5-8-25(24)30-23-6-3-18(4-7-23)17-31-9-1-2-26(31)27(32)33/h3-8,13,19-21,26,30H,1-2,9-12,14-17H2,(H,32,33)
InChIKeyJYZJNCFQCSWBQI-UHFFFAOYSA-N
XLogP6.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
CID 155697323
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036441

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 155133841) is 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cc1.
What is the InChIKey of 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JYZJNCFQCSWBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2/c29-24-13-22(28-14-19-10-20(15-28)12-21(11-19)16-28)5-8-25(24)30-23-6-3-18(4-7-23)17-31-9-1-2-26(31)27(32)33/h3-8,13,19-21,26,30H,1-2,9-12,14-17H2,(H,32,33).
What are the key properties of 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.04 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155133841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).