iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate

C17H32INO2 — CID 25159152

IUPACiodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate
SMILESCCN(CC)CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.CI
InChIInChI=1S/C16H29NO2.CH3I/c1-6-17(7-2)10-15(18)19-14-9-12-8-13(11(14)3)16(12,4)5;1-2/h11-14H,6-10H2,1-5H3;1H3/t11-,12+,13-,14-;/m1./s1
InChIKeyNSXDCYPWDHHEGZ-TWPGKBSFSA-N
MW409.35 g/mol
LogP3.99
Rot. Bonds5

About iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate

iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate (PubChem CID 25159152) has the molecular formula C17H32INO2 and a molecular weight of 409.35 g/mol. Its IUPAC name is iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate.

Molecular Properties

Compound Nameiodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate
PubChem CID25159152
Molecular FormulaC17H32INO2
Molecular Weight409.35 g/mol
Exact Mass409.15
IUPAC Nameiodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate
SMILESCCN(CC)CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.CI
InChIInChI=1S/C16H29NO2.CH3I/c1-6-17(7-2)10-15(18)19-14-9-12-8-13(11(14)3)16(12,4)5;1-2/h11-14H,6-10H2,1-5H3;1H3/t11-,12+,13-,14-;/m1./s1
InChIKeyNSXDCYPWDHHEGZ-TWPGKBSFSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate?
The IUPAC name of iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate (CID 25159152) is iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate.
What is the SMILES notation for iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate?
The canonical SMILES for iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate is CCN(CC)CC(=O)O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.CI.
What is the InChIKey of iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate?
The InChIKey is NSXDCYPWDHHEGZ-TWPGKBSFSA-N. The full InChI is InChI=1S/C16H29NO2.CH3I/c1-6-17(7-2)10-15(18)19-14-9-12-8-13(11(14)3)16(12,4)5;1-2/h11-14H,6-10H2,1-5H3;1H3/t11-,12+,13-,14-;/m1./s1.
What are the key properties of iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate?
iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate has a molecular weight of 409.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(diethylamino)acetate is sourced from PubChem (CID 25159152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).