tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate

C14H28N2O2 — CID 176679697

IUPACtert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
SMILESC=CCCNC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O2/c1-7-8-9-15-12(10-11(2)3)16-13(17)18-14(4,5)6/h7,11-12,15H,1,8-10H2,2-6H3,(H,16,17)
InChIKeyHSUGEYNJHAQLQE-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate

tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate (PubChem CID 176679697) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
PubChem CID176679697
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
SMILESC=CCCNC(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O2/c1-7-8-9-15-12(10-11(2)3)16-13(17)18-14(4,5)6/h7,11-12,15H,1,8-10H2,2-6H3,(H,16,17)
InChIKeyHSUGEYNJHAQLQE-UHFFFAOYSA-N
XLogP3.05
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate (CID 176679697) is tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate is C=CCCNC(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate?
The InChIKey is HSUGEYNJHAQLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-7-8-9-15-12(10-11(2)3)16-13(17)18-14(4,5)6/h7,11-12,15H,1,8-10H2,2-6H3,(H,16,17).
What are the key properties of tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate?
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate has a molecular weight of 256.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate is sourced from PubChem (CID 176679697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).