(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol

C17H20ClN3O — CID 135389616

IUPAC(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
SMILES[N-]=[N+]=NC(c1ccccc1)[C@@H]1[C@@H]2C[C@H]3C[C@@](Cl)(C2)C[C@]1(O)C3
InChIInChI=1S/C17H20ClN3O/c18-16-7-11-6-13(9-16)14(17(22,8-11)10-16)15(20-21-19)12-4-2-1-3-5-12/h1-5,11,13-15,22H,6-10H2/t11-,13+,14-,15?,16+,17+/m0/s1
InChIKeyBJCQHIAFSIOTFU-OWODNVELSA-N
MW317.82 g/mol
LogP4.59
Rot. Bonds3

About (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol

(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol (PubChem CID 135389616) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
PubChem CID135389616
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
SMILES[N-]=[N+]=NC(c1ccccc1)[C@@H]1[C@@H]2C[C@H]3C[C@@](Cl)(C2)C[C@]1(O)C3
InChIInChI=1S/C17H20ClN3O/c18-16-7-11-6-13(9-16)14(17(22,8-11)10-16)15(20-21-19)12-4-2-1-3-5-12/h1-5,11,13-15,22H,6-10H2/t11-,13+,14-,15?,16+,17+/m0/s1
InChIKeyBJCQHIAFSIOTFU-OWODNVELSA-N
XLogP4.59
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
CID 175451297
(1S,2R,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-1,5-dichloroadamantane
CID 146620195
(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol
CID 146624257
(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
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
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]hexanamide
CID 146620159
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
CID 175917829

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol?
The IUPAC name of (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol (CID 135389616) is (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol.
What is the SMILES notation for (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol?
The canonical SMILES for (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol is [N-]=[N+]=NC(c1ccccc1)[C@@H]1[C@@H]2C[C@H]3C[C@@](Cl)(C2)C[C@]1(O)C3.
What is the InChIKey of (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol?
The InChIKey is BJCQHIAFSIOTFU-OWODNVELSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-16-7-11-6-13(9-16)14(17(22,8-11)10-16)15(20-21-19)12-4-2-1-3-5-12/h1-5,11,13-15,22H,6-10H2/t11-,13+,14-,15?,16+,17+/m0/s1.
What are the key properties of (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol?
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol has a molecular weight of 317.82 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol is sourced from PubChem (CID 135389616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).