methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate

C19H23ClO2 — CID 101053617

IUPACmethyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](C1)CC(C(Cl)c1ccccc1)(C3)C2
InChIInChI=1S/C19H23ClO2/c1-22-17(21)19-10-13-7-14(11-19)9-18(8-13,12-19)16(20)15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3/t13-,14+,16?,18?,19?
InChIKeyKBFFUSQYOPFJHA-ZVOHDQKOSA-N
MW318.84 g/mol
LogP4.73
Rot. Bonds3

About methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate

methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate (PubChem CID 101053617) has the molecular formula C19H23ClO2 and a molecular weight of 318.84 g/mol. Its IUPAC name is methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate
PubChem CID101053617
Molecular FormulaC19H23ClO2
Molecular Weight318.84 g/mol
Exact Mass318.14
IUPAC Namemethyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@H]3C[C@@H](C1)CC(C(Cl)c1ccccc1)(C3)C2
InChIInChI=1S/C19H23ClO2/c1-22-17(21)19-10-13-7-14(11-19)9-18(8-13,12-19)16(20)15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3/t13-,14+,16?,18?,19?
InChIKeyKBFFUSQYOPFJHA-ZVOHDQKOSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.84
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
methyl 3-[3-[methyl-(4-phenylphenyl)carbamoyl]-1-adamantyl]adamantane-1-carboxylate
CID 58493862
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 27919005
methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 55454570
(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
CID 16575590
3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
3-(1-phenylethyl)adamantan-1-ol
CID 178183380
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067

Frequently Asked Questions

What is the IUPAC name of methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate?
The IUPAC name of methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate (CID 101053617) is methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate?
The canonical SMILES for methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate is COC(=O)C12C[C@H]3C[C@@H](C1)CC(C(Cl)c1ccccc1)(C3)C2.
What is the InChIKey of methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate?
The InChIKey is KBFFUSQYOPFJHA-ZVOHDQKOSA-N. The full InChI is InChI=1S/C19H23ClO2/c1-22-17(21)19-10-13-7-14(11-19)9-18(8-13,12-19)16(20)15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3/t13-,14+,16?,18?,19?.
What are the key properties of methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate?
methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate has a molecular weight of 318.84 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate is sourced from PubChem (CID 101053617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).