tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate

C14H23N3O2 — CID 169218891

IUPACtert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate
SMILESC=N/C(=C\C=C/C)N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23N3O2/c1-6-7-8-12(15-5)17-9-11(10-17)16-13(18)19-14(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,16,18)/b7-6-,12-8+
InChIKeyDYCKGWULKNQUDP-UGLNBITBSA-N
MW265.36 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate (PubChem CID 169218891) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate
PubChem CID169218891
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nametert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate
SMILESC=N/C(=C\C=C/C)N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23N3O2/c1-6-7-8-12(15-5)17-9-11(10-17)16-13(18)19-14(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,16,18)/b7-6-,12-8+
InChIKeyDYCKGWULKNQUDP-UGLNBITBSA-N
XLogP2.31
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
tert-butyl N-[1-(2-methylpropanoyl)azetidin-3-yl]carbamate
CID 146600918
tert-butyl N-[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]carbamate
CID 171608569
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
3-ethylidene-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67499928
tert-butyl N-[1-(N'-ethenyl-N-methylidenecarbamimidoyl)piperidin-4-yl]carbamate
CID 142456979
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
tert-butyl N-[4-(methylideneamino)cyclohexyl]carbamate
CID 138714983
tert-butyl N-(1-prop-1-enylpiperidin-4-yl)carbamate
CID 175488421
1-N-methyl-1-N'-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]piperidin-4-yl]ethene-1,1-diamine
CID 143564646
tert-butyl N-[1-[2-(4-ethenylphenyl)acetyl]azetidin-3-yl]carbamate
CID 172648323
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate (CID 169218891) is tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate is C=N/C(=C\C=C/C)N1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate?
The InChIKey is DYCKGWULKNQUDP-UGLNBITBSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-6-7-8-12(15-5)17-9-11(10-17)16-13(18)19-14(2,3)4/h6-8,11H,5,9-10H2,1-4H3,(H,16,18)/b7-6-,12-8+.
What are the key properties of tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate has a molecular weight of 265.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 169218891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).