tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate

C14H26N2O2 — CID 18771311

IUPACtert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate
SMILESC=CCNCC(NC(=O)OC(C)(C)C)C(=C)CC
InChIInChI=1S/C14H26N2O2/c1-7-9-15-10-12(11(3)8-2)16-13(17)18-14(4,5)6/h7,12,15H,1,3,8-10H2,2,4-6H3,(H,16,17)
InChIKeyKJZDHKFIEFUPAI-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.62
Rot. Bonds7

About tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate

tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate (PubChem CID 18771311) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate
PubChem CID18771311
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate
SMILESC=CCNCC(NC(=O)OC(C)(C)C)C(=C)CC
InChIInChI=1S/C14H26N2O2/c1-7-9-15-10-12(11(3)8-2)16-13(17)18-14(4,5)6/h7,12,15H,1,3,8-10H2,2,4-6H3,(H,16,17)
InChIKeyKJZDHKFIEFUPAI-UHFFFAOYSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate (CID 18771311) is tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate is C=CCNCC(NC(=O)OC(C)(C)C)C(=C)CC.
What is the InChIKey of tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate?
The InChIKey is KJZDHKFIEFUPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-7-9-15-10-12(11(3)8-2)16-13(17)18-14(4,5)6/h7,12,15H,1,3,8-10H2,2,4-6H3,(H,16,17).
What are the key properties of tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate?
tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate has a molecular weight of 254.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methylidene-1-(prop-2-enylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 18771311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).