ethyl N-(3-prop-2-ynoxypropyl)carbamate

C9H15NO3 — CID 142615983

IUPACethyl N-(3-prop-2-ynoxypropyl)carbamate
SMILESC#CCOCCCNC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-7-12-8-5-6-10-9(11)13-4-2/h1H,4-8H2,2H3,(H,10,11)
InChIKeyOHILSAMLDOLPFA-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.77
Rot. Bonds6

About ethyl N-(3-prop-2-ynoxypropyl)carbamate

ethyl N-(3-prop-2-ynoxypropyl)carbamate (PubChem CID 142615983) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl N-(3-prop-2-ynoxypropyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-prop-2-ynoxypropyl)carbamate
PubChem CID142615983
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl N-(3-prop-2-ynoxypropyl)carbamate
SMILESC#CCOCCCNC(=O)OCC
InChIInChI=1S/C9H15NO3/c1-3-7-12-8-5-6-10-9(11)13-4-2/h1H,4-8H2,2H3,(H,10,11)
InChIKeyOHILSAMLDOLPFA-UHFFFAOYSA-N
XLogP0.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl N-(3-prop-2-ynoxypropyl)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

ethyl N-but-3-ynylcarbamate
CID 22313149
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462
ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane
CID 176698537
ethyl N-(6-bromohexyl)carbamate
CID 87279639
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159
prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
ethyl N-propylcarbamate
CID 12199
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064
ethane;ethyl N-(2-propoxyethyl)carbamate
CID 167457488

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-prop-2-ynoxypropyl)carbamate?
The IUPAC name of ethyl N-(3-prop-2-ynoxypropyl)carbamate (CID 142615983) is ethyl N-(3-prop-2-ynoxypropyl)carbamate.
What is the SMILES notation for ethyl N-(3-prop-2-ynoxypropyl)carbamate?
The canonical SMILES for ethyl N-(3-prop-2-ynoxypropyl)carbamate is C#CCOCCCNC(=O)OCC.
What is the InChIKey of ethyl N-(3-prop-2-ynoxypropyl)carbamate?
The InChIKey is OHILSAMLDOLPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-7-12-8-5-6-10-9(11)13-4-2/h1H,4-8H2,2H3,(H,10,11).
What are the key properties of ethyl N-(3-prop-2-ynoxypropyl)carbamate?
ethyl N-(3-prop-2-ynoxypropyl)carbamate has a molecular weight of 185.22 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-prop-2-ynoxypropyl)carbamate is sourced from PubChem (CID 142615983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).