ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C18H30N2O3 — CID 71883499

IUPACethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CC2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C18H30N2O3/c1-4-23-18(22)19-16(11(2)3)17(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-16H,4-10H2,1-3H3,(H,19,22)
InChIKeyABNJULUUNCHXRV-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.79
Rot. Bonds4

About ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71883499) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71883499
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nameethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CC2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C18H30N2O3/c1-4-23-18(22)19-16(11(2)3)17(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-16H,4-10H2,1-3H3,(H,19,22)
InChIKeyABNJULUUNCHXRV-UHFFFAOYSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(2S)-1-[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 95235550
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
ethyl N-[1-[1-adamantylmethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46431460
ethyl N-[(2R)-3-methyl-1-oxo-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-2-yl]carbamate
CID 95977915
ethyl N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55644485
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68573958
[3-(ethoxycarbonylamino)-4-oxopentan-2-yl] acetate
CID 144550475
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 71883499) is ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)N1CC2CC3CC(C2)CC1C3)C(C)C.
What is the InChIKey of ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ABNJULUUNCHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-4-23-18(22)19-16(11(2)3)17(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-16H,4-10H2,1-3H3,(H,19,22).
What are the key properties of ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71883499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).