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

C14H25NO — CID 134794753

IUPACN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide
SMILESCCCC(=O)NC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H25NO/c1-4-5-13(16)15-9-10-6-7-11-8-12(10)14(11,2)3/h10-12H,4-9H2,1-3H3,(H,15,16)/t10-,11-,12-/m0/s1
InChIKeyGZEAIYCLVZWWRI-SRVKXCTJSA-N
MW223.36 g/mol
LogP2.97
Rot. Bonds4

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

N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide (PubChem CID 134794753) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide
PubChem CID134794753
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC NameN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide
SMILESCCCC(=O)NC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H25NO/c1-4-5-13(16)15-9-10-6-7-11-8-12(10)14(11,2)3/h10-12H,4-9H2,1-3H3,(H,15,16)/t10-,11-,12-/m0/s1
InChIKeyGZEAIYCLVZWWRI-SRVKXCTJSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide?
The IUPAC name of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide (CID 134794753) is N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide.
What is the SMILES notation for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide?
The canonical SMILES for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide is CCCC(=O)NC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide?
The InChIKey is GZEAIYCLVZWWRI-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H25NO/c1-4-5-13(16)15-9-10-6-7-11-8-12(10)14(11,2)3/h10-12H,4-9H2,1-3H3,(H,15,16)/t10-,11-,12-/m0/s1.
What are the key properties of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide?
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide has a molecular weight of 223.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]butanamide is sourced from PubChem (CID 134794753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).