N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide

C21H33NO — CID 162648888

IUPACN-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide
SMILESCC1=CC[C@H](CCNC(=O)C2C3CC4CC(C3)CC2C4)C1(C)C
InChIInChI=1S/C21H33NO/c1-13-4-5-18(21(13,2)3)6-7-22-20(23)19-16-9-14-8-15(11-16)12-17(19)10-14/h4,14-19H,5-12H2,1-3H3,(H,22,23)/t14?,15?,16?,17?,18-,19?/m1/s1
InChIKeyDCZADWVMBLTWGC-OIAUPDTQSA-N
MW315.50 g/mol
LogP4.56
Rot. Bonds4

About N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide

N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide (PubChem CID 162648888) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide
PubChem CID162648888
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC NameN-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide
SMILESCC1=CC[C@H](CCNC(=O)C2C3CC4CC(C3)CC2C4)C1(C)C
InChIInChI=1S/C21H33NO/c1-13-4-5-18(21(13,2)3)6-7-22-20(23)19-16-9-14-8-15(11-16)12-17(19)10-14/h4,14-19H,5-12H2,1-3H3,(H,22,23)/t14?,15?,16?,17?,18-,19?/m1/s1
InChIKeyDCZADWVMBLTWGC-OIAUPDTQSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide?
The IUPAC name of N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide (CID 162648888) is N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide?
The canonical SMILES for N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide is CC1=CC[C@H](CCNC(=O)C2C3CC4CC(C3)CC2C4)C1(C)C.
What is the InChIKey of N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide?
The InChIKey is DCZADWVMBLTWGC-OIAUPDTQSA-N. The full InChI is InChI=1S/C21H33NO/c1-13-4-5-18(21(13,2)3)6-7-22-20(23)19-16-9-14-8-15(11-16)12-17(19)10-14/h4,14-19H,5-12H2,1-3H3,(H,22,23)/t14?,15?,16?,17?,18-,19?/m1/s1.
What are the key properties of N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide?
N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide has a molecular weight of 315.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl]adamantane-2-carboxamide is sourced from PubChem (CID 162648888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).