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

C17H28N2O3 — CID 102556680

IUPACmethyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C17H28N2O3/c1-10(2)15(18-17(21)22-3)16(20)19-9-13-5-11-4-12(6-13)8-14(19)7-11/h10-15H,4-9H2,1-3H3,(H,18,21)/t11?,12?,13?,14?,15-/m0/s1
InChIKeyRHDOOBCJPOVKCJ-MWHZVNNOSA-N
MW308.42 g/mol
LogP2.40
Rot. Bonds3

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

methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 102556680) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID102556680
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Namemethyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C17H28N2O3/c1-10(2)15(18-17(21)22-3)16(20)19-9-13-5-11-4-12(6-13)8-14(19)7-11/h10-15H,4-9H2,1-3H3,(H,18,21)/t11?,12?,13?,14?,15-/m0/s1
InChIKeyRHDOOBCJPOVKCJ-MWHZVNNOSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 102556680) is methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2CC3CC(C2)CC1C3)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RHDOOBCJPOVKCJ-MWHZVNNOSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-10(2)15(18-17(21)22-3)16(20)19-9-13-5-11-4-12(6-13)8-14(19)7-11/h10-15H,4-9H2,1-3H3,(H,18,21)/t11?,12?,13?,14?,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 308.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102556680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).