3,3-diethoxypropyl N-methylcarbamate

C9H19NO4 — CID 140637731

IUPAC3,3-diethoxypropyl N-methylcarbamate
SMILESCCOC(CCOC(=O)NC)OCC
InChIInChI=1S/C9H19NO4/c1-4-12-8(13-5-2)6-7-14-9(11)10-3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyKUSBHWLQZNRSRP-UHFFFAOYSA-N
MW205.25 g/mol
LogP1.13
Rot. Bonds7

About 3,3-diethoxypropyl N-methylcarbamate

3,3-diethoxypropyl N-methylcarbamate (PubChem CID 140637731) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 3,3-diethoxypropyl N-methylcarbamate.

Molecular Properties

Compound Name3,3-diethoxypropyl N-methylcarbamate
PubChem CID140637731
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3,3-diethoxypropyl N-methylcarbamate
SMILESCCOC(CCOC(=O)NC)OCC
InChIInChI=1S/C9H19NO4/c1-4-12-8(13-5-2)6-7-14-9(11)10-3/h8H,4-7H2,1-3H3,(H,10,11)
InChIKeyKUSBHWLQZNRSRP-UHFFFAOYSA-N
XLogP1.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-methoxyethoxymethyl)carbamate
CID 19880159
oxetan-2-yl N-methylcarbamate
CID 20764471
tert-butyl N-[ethoxy(methoxy)methyl]carbamate
CID 53897621
ethyl N-(3,3-diethoxypropyl)carbamate
CID 54366821
1-ethoxyethyl N-methylcarbamate
CID 57018605
3,3-Diethoxypropyl carbamate
CID 87122485
1-(Methylcarbamoyloxy)ethyl 2-methylpropanoate
CID 87794296
butane;1,1-diethoxyethane;N-methylformamide
CID 88324781
1-Methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate
CID 88671430
[2-Methyl-1-(methylcarbamoyloxy)propyl] acetate
CID 88882925
[2-Methyl-1-(methylcarbamoyloxy)propyl] 2-methylpropanoate
CID 88882926
1-(Methylcarbamoyloxy)butyl butanoate
CID 88882928

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxypropyl N-methylcarbamate?
The IUPAC name of 3,3-diethoxypropyl N-methylcarbamate (CID 140637731) is 3,3-diethoxypropyl N-methylcarbamate.
What is the SMILES notation for 3,3-diethoxypropyl N-methylcarbamate?
The canonical SMILES for 3,3-diethoxypropyl N-methylcarbamate is CCOC(CCOC(=O)NC)OCC.
What is the InChIKey of 3,3-diethoxypropyl N-methylcarbamate?
The InChIKey is KUSBHWLQZNRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-4-12-8(13-5-2)6-7-14-9(11)10-3/h8H,4-7H2,1-3H3,(H,10,11).
What are the key properties of 3,3-diethoxypropyl N-methylcarbamate?
3,3-diethoxypropyl N-methylcarbamate has a molecular weight of 205.25 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxypropyl N-methylcarbamate is sourced from PubChem (CID 140637731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).