(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

C17H23NO — CID 98142401

IUPAC(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)c(C)c1
InChIInChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
InChIKeySIQGKPGBLYKQBB-ILXRZTDVSA-N
MW257.38 g/mol
LogP3.99
Rot. Bonds2

About (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98142401) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98142401
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)c(C)c1
InChIInChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
InChIKeySIQGKPGBLYKQBB-ILXRZTDVSA-N
XLogP3.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3111211
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183
(1R,2R,4R)-N-(4,6-dimethyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98278427
(1R,2S,4R)-N-(4,6-dimethyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98278428
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 11914356
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
N-(2,3,4,5,6-pentafluorophenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3670052
(1R,2R,4R)-N-(3-chloro-4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51027350
(1R,2S,4S)-N-(5-methyl-1,2-oxazol-3-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 6593221
(1S,2S,4R)-N-(5-methyl-1,2-oxazol-3-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 1205649
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 98142401) is (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)c(C)c1.
What is the InChIKey of (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SIQGKPGBLYKQBB-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1.
What are the key properties of (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 257.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98142401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).