tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate

C14H28N2O3 — CID 107252977

IUPACtert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate
SMILESCCC(COC)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-6-12(11-18-5)15-9-7-8-10-16-13(17)19-14(2,3)4/h7-8,12,15H,6,9-11H2,1-5H3,(H,16,17)/b8-7+
InChIKeyVXHPCBLBNHHHHE-BQYQJAHWSA-N
MW272.39 g/mol
LogP2.08
Rot. Bonds8

About tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate (PubChem CID 107252977) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate
PubChem CID107252977
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate
SMILESCCC(COC)NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-6-12(11-18-5)15-9-7-8-10-16-13(17)19-14(2,3)4/h7-8,12,15H,6,9-11H2,1-5H3,(H,16,17)/b8-7+
InChIKeyVXHPCBLBNHHHHE-BQYQJAHWSA-N
XLogP2.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-[(E)-4-[(3-hydroxy-3-methylbutan-2-yl)amino]but-2-enyl]carbamate
CID 107253172
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(Z)-5-aminopent-2-enyl]carbamate
CID 140618813
tert-butyl N-[5-methoxy-4-[[(E)-pent-3-enyl]amino]pentyl]carbamate
CID 103390947
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
CID 131235306
tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate
CID 103390984
tert-butyl N-[3-methoxy-2-(methylcarbamoylamino)propyl]carbamate
CID 58758815
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
tert-butyl N-(3-trimethylsilylprop-2-enyl)carbamate
CID 85157761
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate (CID 107252977) is tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate is CCC(COC)NC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate?
The InChIKey is VXHPCBLBNHHHHE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-12(11-18-5)15-9-7-8-10-16-13(17)19-14(2,3)4/h7-8,12,15H,6,9-11H2,1-5H3,(H,16,17)/b8-7+.
What are the key properties of tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(1-methoxybutan-2-ylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).