tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate

C15H28N2O3 — CID 77474999

IUPACtert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)CN1CCCCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H28N2O3/c1-11(2)10-17-9-7-6-8-12(13(17)18)16-14(19)20-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,19)
InChIKeySJGDTDLCQQSVDG-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate

tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 77474999) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
PubChem CID77474999
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)CN1CCCCC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H28N2O3/c1-11(2)10-17-9-7-6-8-12(13(17)18)16-14(19)20-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,19)
InChIKeySJGDTDLCQQSVDG-UHFFFAOYSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate (CID 77474999) is tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate is CC(C)CN1CCCCC(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is SJGDTDLCQQSVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-11(2)10-17-9-7-6-8-12(13(17)18)16-14(19)20-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,19).
What are the key properties of tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 284.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 77474999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).