ethyl 4-amino-5-methoxypent-2-ynoate

C8H13NO3 — CID 165467089

IUPACethyl 4-amino-5-methoxypent-2-ynoate
SMILESCCOC(=O)C#CC(N)COC
InChIInChI=1S/C8H13NO3/c1-3-12-8(10)5-4-7(9)6-11-2/h7H,3,6,9H2,1-2H3
InChIKeyPZLXMYMIMVKBAM-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.47
Rot. Bonds3

About ethyl 4-amino-5-methoxypent-2-ynoate

ethyl 4-amino-5-methoxypent-2-ynoate (PubChem CID 165467089) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 4-amino-5-methoxypent-2-ynoate.

Molecular Properties

Compound Nameethyl 4-amino-5-methoxypent-2-ynoate
PubChem CID165467089
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 4-amino-5-methoxypent-2-ynoate
SMILESCCOC(=O)C#CC(N)COC
InChIInChI=1S/C8H13NO3/c1-3-12-8(10)5-4-7(9)6-11-2/h7H,3,6,9H2,1-2H3
InChIKeyPZLXMYMIMVKBAM-UHFFFAOYSA-N
XLogP-0.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.47
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 4-amino-6,6-difluorohex-2-ynoate
CID 165467100
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
CID 12070347
ethyl (2S)-2-amino-3-methoxypropanoate
CID 55285113
ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
CID 140698039
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate
CID 10977177
ethyl 4-(methylcarbamoyloxy)pent-2-ynoate
CID 15057367
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
ethyl 4-carbamoyloxy-4-phenylbut-2-ynoate
CID 13343300
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-methoxypent-2-ynoate?
The IUPAC name of ethyl 4-amino-5-methoxypent-2-ynoate (CID 165467089) is ethyl 4-amino-5-methoxypent-2-ynoate.
What is the SMILES notation for ethyl 4-amino-5-methoxypent-2-ynoate?
The canonical SMILES for ethyl 4-amino-5-methoxypent-2-ynoate is CCOC(=O)C#CC(N)COC.
What is the InChIKey of ethyl 4-amino-5-methoxypent-2-ynoate?
The InChIKey is PZLXMYMIMVKBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-12-8(10)5-4-7(9)6-11-2/h7H,3,6,9H2,1-2H3.
What are the key properties of ethyl 4-amino-5-methoxypent-2-ynoate?
ethyl 4-amino-5-methoxypent-2-ynoate has a molecular weight of 171.20 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-methoxypent-2-ynoate is sourced from PubChem (CID 165467089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).