N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide

C22H30N2O3 — CID 139247777

IUPACN-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide
SMILESCC1(C)C2CCC1(C)[C@H](O)[C@@H]2NC(=O)c1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C22H30N2O3/c1-21(2)16-10-11-22(21,3)18(25)17(16)23-19(26)14-8-4-5-9-15(14)20(27)24-12-6-7-13-24/h4-5,8-9,16-18,25H,6-7,10-13H2,1-3H3,(H,23,26)/t16?,17-,18-,22?/m1/s1
InChIKeyVBGXCLJBFFPXIM-NYXBAERPSA-N
MW370.49 g/mol
LogP2.84
Rot. Bonds3

About N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide

N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 139247777) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide
PubChem CID139247777
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC NameN-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide
SMILESCC1(C)C2CCC1(C)[C@H](O)[C@@H]2NC(=O)c1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C22H30N2O3/c1-21(2)16-10-11-22(21,3)18(25)17(16)23-19(26)14-8-4-5-9-15(14)20(27)24-12-6-7-13-24/h4-5,8-9,16-18,25H,6-7,10-13H2,1-3H3,(H,23,26)/t16?,17-,18-,22?/m1/s1
InChIKeyVBGXCLJBFFPXIM-NYXBAERPSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
2-methyl-N-[1-[2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]benzamide
CID 46038031
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(4-hydroxypiperidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63107586
[2-(piperidine-1-carbonyl)phenyl]boronic acid
CID 90477220
(2-aminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62937023
(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)-(2-hydroxyphenyl)methanone
CID 128591808
2-[4-[(2-fluorobenzoyl)amino]piperidine-1-carbonyl]benzoic acid
CID 113083297
(2-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728656
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
(2-chlorophenyl)-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380560

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide (CID 139247777) is N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide is CC1(C)C2CCC1(C)[C@H](O)[C@@H]2NC(=O)c1ccccc1C(=O)N1CCCC1.
What is the InChIKey of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is VBGXCLJBFFPXIM-NYXBAERPSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-21(2)16-10-11-22(21,3)18(25)17(16)23-19(26)14-8-4-5-9-15(14)20(27)24-12-6-7-13-24/h4-5,8-9,16-18,25H,6-7,10-13H2,1-3H3,(H,23,26)/t16?,17-,18-,22?/m1/s1.
What are the key properties of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide?
N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 370.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 139247777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).