ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H34N2O3 — CID 46431460

IUPACethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N(C)CC12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C20H34N2O3/c1-5-25-19(24)21-17(13(2)3)18(23)22(4)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,5-12H2,1-4H3,(H,21,24)
InChIKeyXVNTUVNEHBYBLX-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.43
Rot. Bonds6

About ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46431460) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46431460
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Nameethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N(C)CC12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C20H34N2O3/c1-5-25-19(24)21-17(13(2)3)18(23)22(4)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,5-12H2,1-4H3,(H,21,24)
InChIKeyXVNTUVNEHBYBLX-UHFFFAOYSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46431460) is ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)N(C)CC12CC3CC(CC(C3)C1)C2)C(C)C.
What is the InChIKey of ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XVNTUVNEHBYBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-5-25-19(24)21-17(13(2)3)18(23)22(4)12-20-9-14-6-15(10-20)8-16(7-14)11-20/h13-17H,5-12H2,1-4H3,(H,21,24).
What are the key properties of ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 350.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46431460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).