tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate

C16H21NO3 — CID 91597816

IUPACtert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1(C=O)CC1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(19)17(16(12-18)9-10-16)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyNSBHFSLKFRUMQL-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate

tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate (PubChem CID 91597816) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate
PubChem CID91597816
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1(C=O)CC1
InChIInChI=1S/C16H21NO3/c1-15(2,3)20-14(19)17(16(12-18)9-10-16)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyNSBHFSLKFRUMQL-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.16
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-benzyl-N-(1-formylcyclopropyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate (CID 91597816) is tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1(C=O)CC1.
What is the InChIKey of tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate?
The InChIKey is NSBHFSLKFRUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)20-14(19)17(16(12-18)9-10-16)11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate?
tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate has a molecular weight of 275.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate is sourced from PubChem (CID 91597816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).