4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid

C22H27NO3 — CID 21099686

IUPAC4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESCc1ccc(C2(C(=O)NC3C4CC5CC3CC(C(=O)O)(C5)C4)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-13-2-4-17(5-3-13)22(6-7-22)19(24)23-18-15-8-14-9-16(18)12-21(10-14,11-15)20(25)26/h2-5,14-16,18H,6-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyNHZGSKSUYKLSOR-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.42
Rot. Bonds4

About 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid

4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 21099686) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
PubChem CID21099686
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESCc1ccc(C2(C(=O)NC3C4CC5CC3CC(C(=O)O)(C5)C4)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-13-2-4-17(5-3-13)22(6-7-22)19(24)23-18-15-8-14-9-16(18)12-21(10-14,11-15)20(25)26/h2-5,14-16,18H,6-12H2,1H3,(H,23,24)(H,25,26)
InChIKeyNHZGSKSUYKLSOR-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid (CID 21099686) is 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid is Cc1ccc(C2(C(=O)NC3C4CC5CC3CC(C(=O)O)(C5)C4)CC2)cc1.
What is the InChIKey of 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is NHZGSKSUYKLSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-2-4-17(5-3-13)22(6-7-22)19(24)23-18-15-8-14-9-16(18)12-21(10-14,11-15)20(25)26/h2-5,14-16,18H,6-12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).