N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide

C15H24ClNO2 — CID 140965574

IUPACN-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide
SMILESCC[C@H](NC(C)=O)[C@@H]1C2C[C@@H]3C[C@@](Cl)(C2)C[C@]1(O)C3
InChIInChI=1S/C15H24ClNO2/c1-3-12(17-9(2)18)13-11-4-10-5-14(16,7-11)8-15(13,19)6-10/h10-13,19H,3-8H2,1-2H3,(H,17,18)/t10-,11?,12+,13+,14-,15-/m1/s1
InChIKeyRSXLHRWEMVISIY-BQZYLUNBSA-N
MW285.81 g/mol
LogP2.45
Rot. Bonds3

About N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide

N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide (PubChem CID 140965574) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide
PubChem CID140965574
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC NameN-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide
SMILESCC[C@H](NC(C)=O)[C@@H]1C2C[C@@H]3C[C@@](Cl)(C2)C[C@]1(O)C3
InChIInChI=1S/C15H24ClNO2/c1-3-12(17-9(2)18)13-11-4-10-5-14(16,7-11)8-15(13,19)6-10/h10-13,19H,3-8H2,1-2H3,(H,17,18)/t10-,11?,12+,13+,14-,15-/m1/s1
InChIKeyRSXLHRWEMVISIY-BQZYLUNBSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
CID 161473099
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616
(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
CID 175917829
N-(1-cyclobutylpropyl)acetamide
CID 127002620

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide?
The IUPAC name of N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide (CID 140965574) is N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide is CC[C@H](NC(C)=O)[C@@H]1C2C[C@@H]3C[C@@](Cl)(C2)C[C@]1(O)C3.
What is the InChIKey of N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide?
The InChIKey is RSXLHRWEMVISIY-BQZYLUNBSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-3-12(17-9(2)18)13-11-4-10-5-14(16,7-11)8-15(13,19)6-10/h10-13,19H,3-8H2,1-2H3,(H,17,18)/t10-,11?,12+,13+,14-,15-/m1/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide?
N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide has a molecular weight of 285.81 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide is sourced from PubChem (CID 140965574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).