methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate

C18H29NO3 — CID 2936967

IUPACmethyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29NO3/c1-12(13(20)22-5)19-14(21)18-9-15(2)6-16(3,10-18)8-17(4,7-15)11-18/h12H,6-11H2,1-5H3,(H,19,21)
InChIKeySXRRVCADPSLQOV-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.05
Rot. Bonds3

About methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate

methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate (PubChem CID 2936967) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate
PubChem CID2936967
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namemethyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H29NO3/c1-12(13(20)22-5)19-14(21)18-9-15(2)6-16(3,10-18)8-17(4,7-15)11-18/h12H,6-11H2,1-5H3,(H,19,21)
InChIKeySXRRVCADPSLQOV-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate (CID 2936967) is methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate is COC(=O)C(C)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate?
The InChIKey is SXRRVCADPSLQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-12(13(20)22-5)19-14(21)18-9-15(2)6-16(3,10-18)8-17(4,7-15)11-18/h12H,6-11H2,1-5H3,(H,19,21).
What are the key properties of methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate?
methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate has a molecular weight of 307.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoate is sourced from PubChem (CID 2936967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).