2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide

C20H30N2O3 — CID 111661333

IUPAC2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H30N2O3/c23-12-13-1-2-17(6-13)22-19(25)11-21-18(24)10-20-7-14-3-15(8-20)5-16(4-14)9-20/h1-2,13-17,23H,3-12H2,(H,21,24)(H,22,25)/t13-,14?,15?,16?,17+,20?/m0/s1
InChIKeyHUGDXRRJSWDBSQ-JWMYSTGGSA-N
MW346.47 g/mol
LogP1.76
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide

2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide (PubChem CID 111661333) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide
PubChem CID111661333
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C20H30N2O3/c23-12-13-1-2-17(6-13)22-19(25)11-21-18(24)10-20-7-14-3-15(8-20)5-16(4-14)9-20/h1-2,13-17,23H,3-12H2,(H,21,24)(H,22,25)/t13-,14?,15?,16?,17+,20?/m0/s1
InChIKeyHUGDXRRJSWDBSQ-JWMYSTGGSA-N
XLogP1.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide (CID 111661333) is 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide?
The InChIKey is HUGDXRRJSWDBSQ-JWMYSTGGSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-12-13-1-2-17(6-13)22-19(25)11-21-18(24)10-20-7-14-3-15(8-20)5-16(4-14)9-20/h1-2,13-17,23H,3-12H2,(H,21,24)(H,22,25)/t13-,14?,15?,16?,17+,20?/m0/s1.
What are the key properties of 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide?
2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide has a molecular weight of 346.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 111661333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).