2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide

C34H52Cl2N2O2 — CID 139147315

IUPAC2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide
SMILESO=C(CCl)NC12C[C@@H]3CC(C[C@@H](C3)C1)C21CCCCC1.O=C(CCl)NC12C[C@@H]3CC(C[C@@H](C3)C1)C21CCCCC1
InChIInChI=1S/2C17H26ClNO/c2*18-11-15(20)19-17-9-12-6-13(10-17)8-14(7-12)16(17)4-2-1-3-5-16/h2*12-14H,1-11H2,(H,19,20)/t2*12-,13+,14?,17?
InChIKeyVKDXSAPKSMWPRY-HOTQFIMDSA-N
MW591.71 g/mol
LogP7.74
Rot. Bonds4

About 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide

2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide (PubChem CID 139147315) has the molecular formula C34H52Cl2N2O2 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide
PubChem CID139147315
Molecular FormulaC34H52Cl2N2O2
Molecular Weight591.71 g/mol
Exact Mass590.34
IUPAC Name2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide
SMILESO=C(CCl)NC12C[C@@H]3CC(C[C@@H](C3)C1)C21CCCCC1.O=C(CCl)NC12C[C@@H]3CC(C[C@@H](C3)C1)C21CCCCC1
InChIInChI=1S/2C17H26ClNO/c2*18-11-15(20)19-17-9-12-6-13(10-17)8-14(7-12)16(17)4-2-1-3-5-16/h2*12-14H,1-11H2,(H,19,20)/t2*12-,13+,14?,17?
InChIKeyVKDXSAPKSMWPRY-HOTQFIMDSA-N
XLogP7.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide?
The IUPAC name of 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide (CID 139147315) is 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide is O=C(CCl)NC12C[C@@H]3CC(C[C@@H](C3)C1)C21CCCCC1.O=C(CCl)NC12C[C@@H]3CC(C[C@@H](C3)C1)C21CCCCC1.
What is the InChIKey of 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide?
The InChIKey is VKDXSAPKSMWPRY-HOTQFIMDSA-N. The full InChI is InChI=1S/2C17H26ClNO/c2*18-11-15(20)19-17-9-12-6-13(10-17)8-14(7-12)16(17)4-2-1-3-5-16/h2*12-14H,1-11H2,(H,19,20)/t2*12-,13+,14?,17?.
What are the key properties of 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide?
2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide has a molecular weight of 591.71 g/mol, XLogP of 7.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5R,7S)-spiro[adamantane-2,1'-cyclohexane]-1-yl]acetamide is sourced from PubChem (CID 139147315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).