propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate

C12H15NO4 — CID 112738825

IUPACpropyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
SMILESCCCOC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H15NO4/c1-2-6-15-12(14)13-7-9-4-3-5-10-11(9)17-8-16-10/h3-5H,2,6-8H2,1H3,(H,13,14)
InChIKeyZATGUIPTLMHOMA-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.05
Rot. Bonds4

About propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate

propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate (PubChem CID 112738825) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate.

Molecular Properties

Compound Namepropyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
PubChem CID112738825
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namepropyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
SMILESCCCOC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H15NO4/c1-2-6-15-12(14)13-7-9-4-3-5-10-11(9)17-8-16-10/h3-5H,2,6-8H2,1H3,(H,13,14)
InChIKeyZATGUIPTLMHOMA-UHFFFAOYSA-N
XLogP2.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
CID 421238
(1,3-Dioxaindan-5-ylmethyl)(ethyl)amine
CID 225840
N-((2H-1,3-Benzodioxol-5-yl)methyl)ethanimidic acid
CID 290549
Ethyl 4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarboxylate
CID 783485
Phenylpiperonylcarbamate
CID 888278
ethyl N-(1,3-benzodioxol-5-ylmethyl)carbamate
CID 606519
Acetic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester
CID 2997588
Benzo[1,3]dioxol-5-ylmethyl-carbamic acid methyl ester
CID 949398
N-((2H-1,3-Benzodioxol-5-yl)methyl)propan-2-amine
CID 280251
N-((1,3-dioxaindan-5-yl)methyl)-N-methylacetamide
CID 9837165
Benzo[1,3]dioxol-5-ylmethyl-(2-methoxy-benzyl)-amine hydrochloride
CID 17291809
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxyacetamide
CID 885668

Frequently Asked Questions

What is the IUPAC name of propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate?
The IUPAC name of propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate (CID 112738825) is propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate.
What is the SMILES notation for propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate?
The canonical SMILES for propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate is CCCOC(=O)NCc1cccc2c1OCO2.
What is the InChIKey of propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate?
The InChIKey is ZATGUIPTLMHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-6-15-12(14)13-7-9-4-3-5-10-11(9)17-8-16-10/h3-5H,2,6-8H2,1H3,(H,13,14).
What are the key properties of propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate?
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate has a molecular weight of 237.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate is sourced from PubChem (CID 112738825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).