tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate

C17H28N2O3 — CID 163924054

IUPACtert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate
SMILESCC(C)(C)OC(=O)N=CC=C(N)OCCC(C1CC1)C1CC1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19-10-8-15(18)21-11-9-14(12-4-5-12)13-6-7-13/h8,10,12-14H,4-7,9,11,18H2,1-3H3
InChIKeyOPDFKMJOELIVLA-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate

tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate (PubChem CID 163924054) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate
PubChem CID163924054
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate
SMILESCC(C)(C)OC(=O)N=CC=C(N)OCCC(C1CC1)C1CC1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19-10-8-15(18)21-11-9-14(12-4-5-12)13-6-7-13/h8,10,12-14H,4-7,9,11,18H2,1-3H3
InChIKeyOPDFKMJOELIVLA-UHFFFAOYSA-N
XLogP3.64
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
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4,4-dicyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
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CID 58488469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate?
The IUPAC name of tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate (CID 163924054) is tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate is CC(C)(C)OC(=O)N=CC=C(N)OCCC(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate?
The InChIKey is OPDFKMJOELIVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19-10-8-15(18)21-11-9-14(12-4-5-12)13-6-7-13/h8,10,12-14H,4-7,9,11,18H2,1-3H3.
What are the key properties of tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate?
tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate has a molecular weight of 308.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-3-(3,3-dicyclopropylpropoxy)prop-2-enylidene]carbamate is sourced from PubChem (CID 163924054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).