prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate

C13H21NO5 — CID 22955154

IUPACprop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate
SMILESC=CCOC(=O)NC(CC(C)=O)C1COC(C)(C)O1
InChIInChI=1S/C13H21NO5/c1-5-6-17-12(16)14-10(7-9(2)15)11-8-18-13(3,4)19-11/h5,10-11H,1,6-8H2,2-4H3,(H,14,16)
InChIKeyBRBJHKSANTZKAU-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.40
Rot. Bonds6

About prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate

prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate (PubChem CID 22955154) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate
PubChem CID22955154
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nameprop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate
SMILESC=CCOC(=O)NC(CC(C)=O)C1COC(C)(C)O1
InChIInChI=1S/C13H21NO5/c1-5-6-17-12(16)14-10(7-9(2)15)11-8-18-13(3,4)19-11/h5,10-11H,1,6-8H2,2-4H3,(H,14,16)
InChIKeyBRBJHKSANTZKAU-UHFFFAOYSA-N
XLogP1.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11438503
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
CID 10773890
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfanylethyl]carbamic acid
CID 68893918
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethyl]carbamate
CID 11290277
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
(4S)-4-[(2S)-hex-5-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 135021066
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate?
The IUPAC name of prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate (CID 22955154) is prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate is C=CCOC(=O)NC(CC(C)=O)C1COC(C)(C)O1.
What is the InChIKey of prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate?
The InChIKey is BRBJHKSANTZKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-6-17-12(16)14-10(7-9(2)15)11-8-18-13(3,4)19-11/h5,10-11H,1,6-8H2,2-4H3,(H,14,16).
What are the key properties of prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate?
prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate has a molecular weight of 271.31 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate is sourced from PubChem (CID 22955154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).