tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate

C14H27BrN2O3 — CID 103390944

IUPACtert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate
SMILESC=C(Br)CNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C14H27BrN2O3/c1-11(15)9-17-12(10-19-5)7-6-8-16-13(18)20-14(2,3)4/h12,17H,1,6-10H2,2-5H3,(H,16,18)
InChIKeyDLLWKNYIACGNPE-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.80
Rot. Bonds9

About tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate (PubChem CID 103390944) has the molecular formula C14H27BrN2O3 and a molecular weight of 351.29 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate
PubChem CID103390944
Molecular FormulaC14H27BrN2O3
Molecular Weight351.29 g/mol
Exact Mass350.12
IUPAC Nametert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate
SMILESC=C(Br)CNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C14H27BrN2O3/c1-11(15)9-17-12(10-19-5)7-6-8-16-13(18)20-14(2,3)4/h12,17H,1,6-10H2,2-5H3,(H,16,18)
InChIKeyDLLWKNYIACGNPE-UHFFFAOYSA-N
XLogP2.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate (CID 103390944) is tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate is C=C(Br)CNC(CCCNC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate?
The InChIKey is DLLWKNYIACGNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2O3/c1-11(15)9-17-12(10-19-5)7-6-8-16-13(18)20-14(2,3)4/h12,17H,1,6-10H2,2-5H3,(H,16,18).
What are the key properties of tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate has a molecular weight of 351.29 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromoprop-2-enylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103390944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).