1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid

C17H25NO3 — CID 79987587

IUPAC1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C1(C(=O)O)CC1)(C3)C2
InChIInChI=1S/C17H25NO3/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)18-12(19)17(3-4-17)13(20)21/h11H,3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBQGCHENMELPEAQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.72
Rot. Bonds3

About 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 79987587) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID79987587
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C1(C(=O)O)CC1)(C3)C2
InChIInChI=1S/C17H25NO3/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)18-12(19)17(3-4-17)13(20)21/h11H,3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBQGCHENMELPEAQ-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
CID 171577279
N-[(1S,3S)-3-acetamido-5-methyl-1-adamantyl]acetamide
CID 98105097
N-(3,5-dimethyl-1-adamantyl)-2-iodoacetamide
CID 4606569
2-chloro-N-(3,5-dimethyl-1-adamantyl)propanamide
CID 79999964
4-[(3,5-dimethyl-1-adamantyl)amino]butanoic acid
CID 79998249
3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
CID 79997650
2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide
CID 79997839
4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
CID 71514006
1-cyclohexyl-3-[(3S,5R)-3,5-dimethyl-1-adamantyl]urea
CID 27233877
3-amino-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
CID 79998241
2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
CID 79998257
(3S)-N-(3,5-dimethyl-1-adamantyl)piperidine-3-carboxamide
CID 81134526

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 79987587) is 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid is CC12CC3CC(C)(C1)CC(NC(=O)C1(C(=O)O)CC1)(C3)C2.
What is the InChIKey of 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BQGCHENMELPEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)18-12(19)17(3-4-17)13(20)21/h11H,3-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79987587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).