(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide

C20H29NO — CID 151893748

IUPAC(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
SMILESCC1(C)[C@H]2CC=C(C(=O)NC3C4CC5CC(C4)CC3C5)[C@@H]1C2
InChIInChI=1S/C20H29NO/c1-20(2)15-3-4-16(17(20)10-15)19(22)21-18-13-6-11-5-12(8-13)9-14(18)7-11/h4,11-15,17-18H,3,5-10H2,1-2H3,(H,21,22)/t11?,12?,13?,14?,15-,17-,18?/m0/s1
InChIKeySRGWIOUQODNJCH-LKXXPYGWSA-N
MW299.46 g/mol
LogP3.92
Rot. Bonds2

About (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide

(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide (PubChem CID 151893748) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
PubChem CID151893748
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide
SMILESCC1(C)[C@H]2CC=C(C(=O)NC3C4CC5CC(C4)CC3C5)[C@@H]1C2
InChIInChI=1S/C20H29NO/c1-20(2)15-3-4-16(17(20)10-15)19(22)21-18-13-6-11-5-12(8-13)9-14(18)7-11/h4,11-15,17-18H,3,5-10H2,1-2H3,(H,21,22)/t11?,12?,13?,14?,15-,17-,18?/m0/s1
InChIKeySRGWIOUQODNJCH-LKXXPYGWSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide (CID 151893748) is (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide is CC1(C)[C@H]2CC=C(C(=O)NC3C4CC5CC(C4)CC3C5)[C@@H]1C2.
What is the InChIKey of (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
The InChIKey is SRGWIOUQODNJCH-LKXXPYGWSA-N. The full InChI is InChI=1S/C20H29NO/c1-20(2)15-3-4-16(17(20)10-15)19(22)21-18-13-6-11-5-12(8-13)9-14(18)7-11/h4,11-15,17-18H,3,5-10H2,1-2H3,(H,21,22)/t11?,12?,13?,14?,15-,17-,18?/m0/s1.
What are the key properties of (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide?
(1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide has a molecular weight of 299.46 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-(2-adamantyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 151893748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).