1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C19H31NO4 — CID 10947715

IUPAC1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(CCC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-18(2,3)24-17(22)20(4)6-5-16(21)23-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-15H,5-12H2,1-4H3
InChIKeyHSKQCUORDQMYAC-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.76
Rot. Bonds4

About 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 10947715) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID10947715
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(CCC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-18(2,3)24-17(22)20(4)6-5-16(21)23-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-15H,5-12H2,1-4H3
InChIKeyHSKQCUORDQMYAC-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate 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

tert-butyl N-methyl-N-[4-(2-methylcyclopropyl)-3-oxobutyl]carbamate
CID 165471531
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
1-adamantyl but-3-ynoate
CID 21242153
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-methyl-N-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethyl]carbamate
CID 166800863
tert-butyl N-methyl-N-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamate
CID 18988036
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-(4-amino-5-morpholin-4-yl-3-oxopentyl)-N-methylcarbamate
CID 174283241
1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate
CID 57331069

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 10947715) is 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(CCC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC(C)(C)C.
What is the InChIKey of 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is HSKQCUORDQMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-18(2,3)24-17(22)20(4)6-5-16(21)23-19-10-13-7-14(11-19)9-15(8-13)12-19/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 337.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 10947715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).