methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

C19H24O2 — CID 98116671

IUPACmethyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)18-8-14-7-15(9-18)11-19(10-14,12-18)17(20)21-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15-,18?,19?/m1/s1
InChIKeyHTEDSIKOCHFGBH-QAQJPARQSA-N
MW284.40 g/mol
LogP4.01
Rot. Bonds2

About methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 98116671) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
PubChem CID98116671
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namemethyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCOC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2
InChIInChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)18-8-14-7-15(9-18)11-19(10-14,12-18)17(20)21-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15-,18?,19?/m1/s1
InChIKeyHTEDSIKOCHFGBH-QAQJPARQSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 2084263
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
methyl 3-[25,26,27,28-tetrahydroxy-11,17,23-tris(3-methoxycarbonyl-1-adamantyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]adamantane-1-carboxylate
CID 12021547
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596

Frequently Asked Questions

What is the IUPAC name of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The IUPAC name of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate (CID 98116671) is methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The canonical SMILES for methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is COC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2.
What is the InChIKey of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
The InChIKey is HTEDSIKOCHFGBH-QAQJPARQSA-N. The full InChI is InChI=1S/C19H24O2/c1-13-3-5-16(6-4-13)18-8-14-7-15(9-18)11-19(10-14,12-18)17(20)21-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15-,18?,19?/m1/s1.
What are the key properties of methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate?
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98116671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).