tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate

C18H30N2O3 — CID 75493679

IUPACtert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30N2O3/c1-11(19-17(22)23-18(2,3)4)16(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-15H,5-10H2,1-4H3,(H,19,22)/t11-,12?,13?,14?,15?/m1/s1
InChIKeyCOFBJCYXZVMUMB-SHIHICALSA-N
MW322.45 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 75493679) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate
PubChem CID75493679
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30N2O3/c1-11(19-17(22)23-18(2,3)4)16(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-15H,5-10H2,1-4H3,(H,19,22)/t11-,12?,13?,14?,15?/m1/s1
InChIKeyCOFBJCYXZVMUMB-SHIHICALSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate (CID 75493679) is tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is COFBJCYXZVMUMB-SHIHICALSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-11(19-17(22)23-18(2,3)4)16(21)20-10-14-6-12-5-13(7-14)9-15(20)8-12/h11-15H,5-10H2,1-4H3,(H,19,22)/t11-,12?,13?,14?,15?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 75493679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).