(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide

C21H28N2O2 — CID 98791951

IUPAC(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1C[C@@H](NC(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@H]2C3)CCC1=O
InChIInChI=1S/C21H28N2O2/c1-23-14-18(9-10-19(23)24)22-20(25)21(12-15-5-3-2-4-6-15)13-16-7-8-17(21)11-16/h2-6,16-18H,7-14H2,1H3,(H,22,25)/t16-,17-,18-,21-/m0/s1
InChIKeyHPJLKIJESZUBSD-NTLWEQJWSA-N
MW340.47 g/mol
LogP2.77
Rot. Bonds4

About (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98791951) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98791951
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN1C[C@@H](NC(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@H]2C3)CCC1=O
InChIInChI=1S/C21H28N2O2/c1-23-14-18(9-10-19(23)24)22-20(25)21(12-15-5-3-2-4-6-15)13-16-7-8-17(21)11-16/h2-6,16-18H,7-14H2,1H3,(H,22,25)/t16-,17-,18-,21-/m0/s1
InChIKeyHPJLKIJESZUBSD-NTLWEQJWSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
CID 125134470
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 135089627
2-benzyl-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 71980860
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378345
2-[4-(aminomethyl)phenyl]-N-(1-methyl-6-oxopiperidin-3-yl)acetamide
CID 64656494
1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea
CID 126435010
(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98208525

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98791951) is (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide is CN1C[C@@H](NC(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@H]2C3)CCC1=O.
What is the InChIKey of (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HPJLKIJESZUBSD-NTLWEQJWSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-23-14-18(9-10-19(23)24)22-20(25)21(12-15-5-3-2-4-6-15)13-16-7-8-17(21)11-16/h2-6,16-18H,7-14H2,1H3,(H,22,25)/t16-,17-,18-,21-/m0/s1.
What are the key properties of (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98791951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).