tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate

C17H23NO3 — CID 164531539

IUPACtert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(c1ccc(C=O)cc1)C1CC1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18(4)15(14-9-10-14)13-7-5-12(11-19)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyRRDFQGZZRIXQKJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate

tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate (PubChem CID 164531539) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate
PubChem CID164531539
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(c1ccc(C=O)cc1)C1CC1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18(4)15(14-9-10-14)13-7-5-12(11-19)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyRRDFQGZZRIXQKJ-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate (CID 164531539) is tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(c1ccc(C=O)cc1)C1CC1.
What is the InChIKey of tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate?
The InChIKey is RRDFQGZZRIXQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18(4)15(14-9-10-14)13-7-5-12(11-19)6-8-13/h5-8,11,14-15H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate has a molecular weight of 289.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclopropyl-(4-formylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 164531539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).