tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate

C18H30N2O4 — CID 144709723

IUPACtert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NC(=O)OCC1=CCCC=C1
InChIInChI=1S/C18H30N2O4/c1-13(2)15(11-19-16(21)24-18(3,4)5)20-17(22)23-12-14-9-7-6-8-10-14/h7,9-10,13,15H,6,8,11-12H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyVUVRBJLMCROHSM-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate

tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate (PubChem CID 144709723) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate
PubChem CID144709723
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NC(=O)OCC1=CCCC=C1
InChIInChI=1S/C18H30N2O4/c1-13(2)15(11-19-16(21)24-18(3,4)5)20-17(22)23-12-14-9-7-6-8-10-14/h7,9-10,13,15H,6,8,11-12H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyVUVRBJLMCROHSM-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate (CID 144709723) is tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NC(=O)OCC1=CCCC=C1.
What is the InChIKey of tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate?
The InChIKey is VUVRBJLMCROHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-13(2)15(11-19-16(21)24-18(3,4)5)20-17(22)23-12-14-9-7-6-8-10-14/h7,9-10,13,15H,6,8,11-12H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate?
tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-methylbutyl]carbamate is sourced from PubChem (CID 144709723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).