methyl 3-methoxy-5-methyladamantane-1-carboxylate

C14H22O3 — CID 20693893

IUPACmethyl 3-methoxy-5-methyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C)(CC(OC)(C3)C1)C2
InChIInChI=1S/C14H22O3/c1-12-4-10-5-13(7-12,11(15)16-2)9-14(6-10,8-12)17-3/h10H,4-9H2,1-3H3
InChIKeyWNCHAFXJJCOLBU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds2

About methyl 3-methoxy-5-methyladamantane-1-carboxylate

methyl 3-methoxy-5-methyladamantane-1-carboxylate (PubChem CID 20693893) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-methoxy-5-methyladamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-methyladamantane-1-carboxylate
PubChem CID20693893
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-methoxy-5-methyladamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C)(CC(OC)(C3)C1)C2
InChIInChI=1S/C14H22O3/c1-12-4-10-5-13(7-12,11(15)16-2)9-14(6-10,8-12)17-3/h10H,4-9H2,1-3H3
InChIKeyWNCHAFXJJCOLBU-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-adamantanecarboxylate
CID 123141
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
3-Hydroxyadamantane-1-carboxylic acid
CID 2736518
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
3,5-Dimethyladamantane-1-carboxylic acid, methyl ester
CID 2834543
3-Hydroxy-5,7-dimethyladamantane-1-carboxylic acid
CID 14092083
Methyl 3-hydroxyadamantane-1-carboxylate
CID 144304
Ethyl 3,5-dimethyladamantane-1-carboxylate
CID 595947
Methyl 4-oxoadamantane-1-carboxylate
CID 4078246
Isopropyl adamantane-1-carboxylate
CID 585453
Methyl 3-fluoroadamantane-1-carboxylate
CID 10262600
Methyl 2-[3-(methoxycarbonyl)adamantanyl]acetate
CID 3791868

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-methyladamantane-1-carboxylate?
The IUPAC name of methyl 3-methoxy-5-methyladamantane-1-carboxylate (CID 20693893) is methyl 3-methoxy-5-methyladamantane-1-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-methyladamantane-1-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-methyladamantane-1-carboxylate is COC(=O)C12CC3CC(C)(CC(OC)(C3)C1)C2.
What is the InChIKey of methyl 3-methoxy-5-methyladamantane-1-carboxylate?
The InChIKey is WNCHAFXJJCOLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-12-4-10-5-13(7-12,11(15)16-2)9-14(6-10,8-12)17-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-methoxy-5-methyladamantane-1-carboxylate?
methyl 3-methoxy-5-methyladamantane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-methyladamantane-1-carboxylate is sourced from PubChem (CID 20693893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).