tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate

C14H24N2O3 — CID 174540544

IUPACtert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate
SMILES[H]/N=C(/CC(C)NC1(C=O)CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-10(16-14(9-17)6-5-7-14)8-11(15)12(18)19-13(2,3)4/h9-10,15-16H,5-8H2,1-4H3/b15-11-
InChIKeyGUFDUHBMFICTQB-PTNGSMBKSA-N
MW268.36 g/mol
LogP1.84
Rot. Bonds6

About tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate

tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate (PubChem CID 174540544) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate
PubChem CID174540544
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate
SMILES[H]/N=C(/CC(C)NC1(C=O)CCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-10(16-14(9-17)6-5-7-14)8-11(15)12(18)19-13(2,3)4/h9-10,15-16H,5-8H2,1-4H3/b15-11-
InChIKeyGUFDUHBMFICTQB-PTNGSMBKSA-N
XLogP1.84
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate?
The IUPAC name of tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate (CID 174540544) is tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate.
What is the SMILES notation for tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate?
The canonical SMILES for tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate is [H]/N=C(/CC(C)NC1(C=O)CCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate?
The InChIKey is GUFDUHBMFICTQB-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-10(16-14(9-17)6-5-7-14)8-11(15)12(18)19-13(2,3)4/h9-10,15-16H,5-8H2,1-4H3/b15-11-.
What are the key properties of tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate?
tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate has a molecular weight of 268.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-formylcyclobutyl)amino]-2-iminopentanoate is sourced from PubChem (CID 174540544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).