tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate

C13H26N2O3 — CID 84806018

IUPACtert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate
SMILESCN1CCCC(CO)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O3/c1-12(2,3)18-11(17)14-13(10-16)6-5-8-15(4)9-7-13/h16H,5-10H2,1-4H3,(H,14,17)
InChIKeyKOIGDAQILXSJDO-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate

tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate (PubChem CID 84806018) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate
PubChem CID84806018
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nametert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate
SMILESCN1CCCC(CO)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O3/c1-12(2,3)18-11(17)14-13(10-16)6-5-8-15(4)9-7-13/h16H,5-10H2,1-4H3,(H,14,17)
InChIKeyKOIGDAQILXSJDO-UHFFFAOYSA-N
XLogP1.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate (CID 84806018) is tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate is CN1CCCC(CO)(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate?
The InChIKey is KOIGDAQILXSJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-12(2,3)18-11(17)14-13(10-16)6-5-8-15(4)9-7-13/h16H,5-10H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate?
tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate has a molecular weight of 258.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hydroxymethyl)-1-methylazepan-4-yl]carbamate is sourced from PubChem (CID 84806018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).