methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate

C13H17NO3 — CID 106231812

IUPACmethyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate
SMILESC#CC(CC)NC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H17NO3/c1-5-10(6-2)14-9(3)11-7-8-12(17-11)13(15)16-4/h1,7-10,14H,6H2,2-4H3
InChIKeyMPGBRHWFCMJQPE-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.13
Rot. Bonds5

About methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate

methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate (PubChem CID 106231812) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate
PubChem CID106231812
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate
SMILESC#CC(CC)NC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H17NO3/c1-5-10(6-2)14-9(3)11-7-8-12(17-11)13(15)16-4/h1,7-10,14H,6H2,2-4H3
InChIKeyMPGBRHWFCMJQPE-UHFFFAOYSA-N
XLogP2.13
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103267752
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-(3-ethylpentan-3-ylamino)ethyl]furan-2-carboxylate
CID 103253848
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]ethyl]furan-2-carboxylate
CID 103245777
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-[1-(furan-2-yl)ethylamino]ethyl]furan-2-carboxylate
CID 103616123
methyl 5-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]furan-2-carboxylate
CID 103260078
methyl 5-[1-[(1-hydroxy-4-methoxybutan-2-yl)amino]ethyl]furan-2-carboxylate
CID 114210879
5-[1-(pentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103231116
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate (CID 106231812) is methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate is C#CC(CC)NC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate?
The InChIKey is MPGBRHWFCMJQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-10(6-2)14-9(3)11-7-8-12(17-11)13(15)16-4/h1,7-10,14H,6H2,2-4H3.
What are the key properties of methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 106231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).