tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate

C14H27N3O3 — CID 108864437

IUPACtert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)N1CCCCCC1
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-9-8-15-12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3,(H,15,18)(H,16,19)
InChIKeySVHRMRGZZNYOPV-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate

tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate (PubChem CID 108864437) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
PubChem CID108864437
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)N1CCCCCC1
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-9-8-15-12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3,(H,15,18)(H,16,19)
InChIKeySVHRMRGZZNYOPV-UHFFFAOYSA-N
XLogP2.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate (CID 108864437) is tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)N1CCCCCC1.
What is the InChIKey of tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate?
The InChIKey is SVHRMRGZZNYOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-9-8-15-12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate?
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate has a molecular weight of 285.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate is sourced from PubChem (CID 108864437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).