2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide

C16H25NO2 — CID 38030178

IUPAC2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C
InChIInChI=1S/C16H25NO2/c1-5-6-17-16(19)9-13-8-15(11(2)3)14(10-18)7-12(13)4/h1,7,11,13-15,18H,6,8-10H2,2-4H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyGNCUAKVSRXKUKH-KKUMJFAQSA-N
MW263.38 g/mol
LogP1.97
Rot. Bonds5

About 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide

2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (PubChem CID 38030178) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
PubChem CID38030178
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C
InChIInChI=1S/C16H25NO2/c1-5-6-17-16(19)9-13-8-15(11(2)3)14(10-18)7-12(13)4/h1,7,11,13-15,18H,6,8-10H2,2-4H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyGNCUAKVSRXKUKH-KKUMJFAQSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (CID 38030178) is 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is GNCUAKVSRXKUKH-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-17-16(19)9-13-8-15(11(2)3)14(10-18)7-12(13)4/h1,7,11,13-15,18H,6,8-10H2,2-4H3,(H,17,19)/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide?
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 263.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 38030178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).