4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid

C21H25ClN2O3 — CID 123256079

IUPAC4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
SMILESC[C@]1(c2cccc(Cl)c2)CN(C2C3CC4CC2CC(C(=O)O)(C4)C3)C(=O)N1
InChIInChI=1S/C21H25ClN2O3/c1-20(15-3-2-4-16(22)7-15)11-24(19(27)23-20)17-13-5-12-6-14(17)10-21(8-12,9-13)18(25)26/h2-4,7,12-14,17H,5-6,8-11H2,1H3,(H,23,27)(H,25,26)/t12?,13?,14?,17?,20-,21?/m1/s1
InChIKeyVCLKUKKQWCURFJ-VMHCXGLFSA-N
MW388.90 g/mol
LogP3.86
Rot. Bonds3

About 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid

4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid (PubChem CID 123256079) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
PubChem CID123256079
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
SMILESC[C@]1(c2cccc(Cl)c2)CN(C2C3CC4CC2CC(C(=O)O)(C4)C3)C(=O)N1
InChIInChI=1S/C21H25ClN2O3/c1-20(15-3-2-4-16(22)7-15)11-24(19(27)23-20)17-13-5-12-6-14(17)10-21(8-12,9-13)18(25)26/h2-4,7,12-14,17H,5-6,8-11H2,1H3,(H,23,27)(H,25,26)/t12?,13?,14?,17?,20-,21?/m1/s1
InChIKeyVCLKUKKQWCURFJ-VMHCXGLFSA-N
XLogP3.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid with MolForge

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Related Compounds

4-[(4S)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid
CID 123368716
4-(4-methyl-4-naphthalen-2-yl-2-oxoimidazolidin-1-yl)adamantane-1-carboxylic acid
CID 142761153
1-(2-adamantyl)-4-(3-chlorophenyl)-4-methylimidazolidin-2-one
CID 141205331
4-[(4R)-4-(3,4-difluorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxamide
CID 57495599
1-(5-hydroxy-2-adamantyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57495585
(3S,5R)-4-[2-(2,3-dichlorophenyl)-3,3-dimethyl-4-oxodiazetidin-1-yl]adamantane-1-carboxylic acid
CID 67307949
1-(5-hydroxy-2-adamantyl)-4-(2-methoxyphenyl)-4-methylimidazolidin-2-one
CID 57495574
(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123182855
1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
CID 65000366
4-[4-[(3-chlorophenyl)sulfonylamino]butanoylamino]adamantane-1-carboxylic acid
CID 172856866
4-[5-(3-chlorophenyl)sulfonyl-3,3-dimethyl-2-oxopentyl]adamantane-1-carboxylic acid
CID 158243743
4-[2-(1,3-benzodioxol-4-yl)-3,3-dimethyl-4-oxoazetidin-1-yl]adamantane-1-carboxylic acid
CID 59248948

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid (CID 123256079) is 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid is C[C@]1(c2cccc(Cl)c2)CN(C2C3CC4CC2CC(C(=O)O)(C4)C3)C(=O)N1.
What is the InChIKey of 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is VCLKUKKQWCURFJ-VMHCXGLFSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-20(15-3-2-4-16(22)7-15)11-24(19(27)23-20)17-13-5-12-6-14(17)10-21(8-12,9-13)18(25)26/h2-4,7,12-14,17H,5-6,8-11H2,1H3,(H,23,27)(H,25,26)/t12?,13?,14?,17?,20-,21?/m1/s1.
What are the key properties of 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid?
4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 388.90 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(3-chlorophenyl)-4-methyl-2-oxoimidazolidin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 123256079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).