ethyl 4-(methylcarbamoyloxy)pent-2-ynoate

C9H13NO4 — CID 15057367

IUPACethyl 4-(methylcarbamoyloxy)pent-2-ynoate
SMILESCCOC(=O)C#CC(C)OC(=O)NC
InChIInChI=1S/C9H13NO4/c1-4-13-8(11)6-5-7(2)14-9(12)10-3/h7H,4H2,1-3H3,(H,10,12)
InChIKeySAYSHSOAQGLONL-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.30
Rot. Bonds2

About ethyl 4-(methylcarbamoyloxy)pent-2-ynoate

ethyl 4-(methylcarbamoyloxy)pent-2-ynoate (PubChem CID 15057367) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 4-(methylcarbamoyloxy)pent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(methylcarbamoyloxy)pent-2-ynoate
PubChem CID15057367
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 4-(methylcarbamoyloxy)pent-2-ynoate
SMILESCCOC(=O)C#CC(C)OC(=O)NC
InChIInChI=1S/C9H13NO4/c1-4-13-8(11)6-5-7(2)14-9(12)10-3/h7H,4H2,1-3H3,(H,10,12)
InChIKeySAYSHSOAQGLONL-UHFFFAOYSA-N
XLogP0.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
CID 12070347
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
5-[ethyl(methyl)amino]pent-3-yn-2-yl N-methylcarbamate
CID 88525329
3-hydroxybutan-2-yl N-methylcarbamate
CID 55286008
ethyl 4-amino-5-methoxypent-2-ynoate
CID 165467089
ethyl N-methylcarbamate;formaldehyde
CID 160650405
ethyl 4-amino-6,6-difluorohex-2-ynoate
CID 165467100
2-(methylcarbamoyloxy)propyl N-methylcarbamate
CID 129287341
pentan-2-yl N-methylcarbamate
CID 87800864
1-hydroxyethyl N-methylcarbamate
CID 21270273
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
[3-ethoxy-2-(methylcarbamoyloxy)propyl] N-methylcarbamate
CID 59021341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methylcarbamoyloxy)pent-2-ynoate?
The IUPAC name of ethyl 4-(methylcarbamoyloxy)pent-2-ynoate (CID 15057367) is ethyl 4-(methylcarbamoyloxy)pent-2-ynoate.
What is the SMILES notation for ethyl 4-(methylcarbamoyloxy)pent-2-ynoate?
The canonical SMILES for ethyl 4-(methylcarbamoyloxy)pent-2-ynoate is CCOC(=O)C#CC(C)OC(=O)NC.
What is the InChIKey of ethyl 4-(methylcarbamoyloxy)pent-2-ynoate?
The InChIKey is SAYSHSOAQGLONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-13-8(11)6-5-7(2)14-9(12)10-3/h7H,4H2,1-3H3,(H,10,12).
What are the key properties of ethyl 4-(methylcarbamoyloxy)pent-2-ynoate?
ethyl 4-(methylcarbamoyloxy)pent-2-ynoate has a molecular weight of 199.21 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methylcarbamoyloxy)pent-2-ynoate is sourced from PubChem (CID 15057367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).