2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide

C18H24ClNO — CID 134792712

IUPAC2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide
SMILESCC1(C)[C@H]2CC[C@@H](CNC(=O)Cc3cccc(Cl)c3)[C@@H]1C2
InChIInChI=1S/C18H24ClNO/c1-18(2)14-7-6-13(16(18)10-14)11-20-17(21)9-12-4-3-5-15(19)8-12/h3-5,8,13-14,16H,6-7,9-11H2,1-2H3,(H,20,21)/t13-,14-,16-/m0/s1
InChIKeyPBRMDDRZUNVSPX-DZKIICNBSA-N
MW305.85 g/mol
LogP4.07
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide

2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide (PubChem CID 134792712) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide
PubChem CID134792712
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide
SMILESCC1(C)[C@H]2CC[C@@H](CNC(=O)Cc3cccc(Cl)c3)[C@@H]1C2
InChIInChI=1S/C18H24ClNO/c1-18(2)14-7-6-13(16(18)10-14)11-20-17(21)9-12-4-3-5-15(19)8-12/h3-5,8,13-14,16H,6-7,9-11H2,1-2H3,(H,20,21)/t13-,14-,16-/m0/s1
InChIKeyPBRMDDRZUNVSPX-DZKIICNBSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide (CID 134792712) is 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide is CC1(C)[C@H]2CC[C@@H](CNC(=O)Cc3cccc(Cl)c3)[C@@H]1C2.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide?
The InChIKey is PBRMDDRZUNVSPX-DZKIICNBSA-N. The full InChI is InChI=1S/C18H24ClNO/c1-18(2)14-7-6-13(16(18)10-14)11-20-17(21)9-12-4-3-5-15(19)8-12/h3-5,8,13-14,16H,6-7,9-11H2,1-2H3,(H,20,21)/t13-,14-,16-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide?
2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide has a molecular weight of 305.85 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]acetamide is sourced from PubChem (CID 134792712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).