N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide

C20H27NO2 — CID 98613263

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27NO2/c1-13-3-6-16(7-4-13)19(22)9-10-20(23)21-14(2)18-12-15-5-8-17(18)11-15/h3-4,6-7,14-15,17-18H,5,8-12H2,1-2H3,(H,21,23)/t14-,15-,17-,18-/m0/s1
InChIKeyFPZOOMMOUIQVJK-LAQRGFTBSA-N
MW313.44 g/mol
LogP3.90
Rot. Bonds6

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 98613263) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID98613263
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H27NO2/c1-13-3-6-16(7-4-13)19(22)9-10-20(23)21-14(2)18-12-15-5-8-17(18)11-15/h3-4,6-7,14-15,17-18H,5,8-12H2,1-2H3,(H,21,23)/t14-,15-,17-,18-/m0/s1
InChIKeyFPZOOMMOUIQVJK-LAQRGFTBSA-N
XLogP3.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 19583968
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-4-chlorobenzamide
CID 42908953
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 46559225
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-pyridin-4-ylpropanamide
CID 124828623
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 51163154
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
4-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanamide;hydrochloride
CID 120558701
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylphenoxy)propanamide
CID 124713228
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 98613263) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is FPZOOMMOUIQVJK-LAQRGFTBSA-N. The full InChI is InChI=1S/C20H27NO2/c1-13-3-6-16(7-4-13)19(22)9-10-20(23)21-14(2)18-12-15-5-8-17(18)11-15/h3-4,6-7,14-15,17-18H,5,8-12H2,1-2H3,(H,21,23)/t14-,15-,17-,18-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 313.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 98613263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).