tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate

C12H19NO3 — CID 15533712

IUPACtert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate
SMILESC=C=CCN(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-8-13(9-7-10-14)11(15)16-12(2,3)4/h6,10H,1,7-9H2,2-4H3
InChIKeyRDLHQGLJEDJKHG-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate

tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate (PubChem CID 15533712) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate
PubChem CID15533712
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate
SMILESC=C=CCN(CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-8-13(9-7-10-14)11(15)16-12(2,3)4/h6,10H,1,7-9H2,2-4H3
InChIKeyRDLHQGLJEDJKHG-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-(3-oxopropyl)carbamate
CID 10442454
Carbamic acid, (2,2-dimethyl-3-oxopropyl)methyl-, 1,1-dimethylethyl ester
CID 87918870
N-[(1,1-Dimethylethoxy)carbonyl]-N-2-propen-1-yl-beta-alanine ethyl ester
CID 11265362
tert-butyl N-(3-fluoropropyl)-N-(3-oxopropyl)carbamate
CID 146267099
tert-butyl N-buta-2,3-dienyl-N-(2-oxoethyl)carbamate
CID 15533710
tert-butyl N-(3-oxopropyl)-N-prop-2-enylcarbamate
CID 102132125
tert-Butyl allyl(2-oxoethyl)carbamate
CID 10655610
tert-butyl N-ethyl-N-(3-oxopropyl)carbamate
CID 23562615
tert-butyl N-(3-oxopropyl)-N-propylcarbamate
CID 88905256
CID 91218140
CID 91218140
tert-butyl N-(3-oxopropyl)-N-(propan-2-yl)carbamate
CID 105468762
tert-butyl N-(2-formylbut-3-enyl)-N-prop-2-enylcarbamate
CID 130328953

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate (CID 15533712) is tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate is C=C=CCN(CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate?
The InChIKey is RDLHQGLJEDJKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-8-13(9-7-10-14)11(15)16-12(2,3)4/h6,10H,1,7-9H2,2-4H3.
What are the key properties of tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate?
tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate has a molecular weight of 225.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-buta-2,3-dienyl-N-(3-oxopropyl)carbamate is sourced from PubChem (CID 15533712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).