tert-butyl N-[(3S)-azepan-3-yl]carbamate

C11H22N2O2 — CID 10822534

IUPACtert-butyl N-[(3S)-azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC1
InChIInChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyNZEPWAXJSWYEDV-VIFPVBQESA-N
MW214.31 g/mol
LogP1.65
Rot. Bonds1

About tert-butyl N-[(3S)-azepan-3-yl]carbamate

tert-butyl N-[(3S)-azepan-3-yl]carbamate (PubChem CID 10822534) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is tert-butyl N-[(3S)-azepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-azepan-3-yl]carbamate
PubChem CID10822534
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nametert-butyl N-[(3S)-azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC1
InChIInChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKeyNZEPWAXJSWYEDV-VIFPVBQESA-N
XLogP1.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-azepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-azepan-3-yl]carbamate (CID 10822534) is tert-butyl N-[(3S)-azepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-azepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-azepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCNC1.
What is the InChIKey of tert-butyl N-[(3S)-azepan-3-yl]carbamate?
The InChIKey is NZEPWAXJSWYEDV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-azepan-3-yl]carbamate?
tert-butyl N-[(3S)-azepan-3-yl]carbamate has a molecular weight of 214.31 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-azepan-3-yl]carbamate is sourced from PubChem (CID 10822534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).