ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate

C12H15NO3 — CID 132820553

IUPACethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate
SMILESC#CC[C@H](NCc1ccco1)C(=O)OCC
InChIInChI=1S/C12H15NO3/c1-3-6-11(12(14)15-4-2)13-9-10-7-5-8-16-10/h1,5,7-8,11,13H,4,6,9H2,2H3/t11-/m0/s1
InChIKeyBTCLBYHAJVTJOY-NSHDSACASA-N
MW221.26 g/mol
LogP1.32
Rot. Bonds6

About ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate

ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate (PubChem CID 132820553) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate.

Molecular Properties

Compound Nameethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate
PubChem CID132820553
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate
SMILESC#CC[C@H](NCc1ccco1)C(=O)OCC
InChIInChI=1S/C12H15NO3/c1-3-6-11(12(14)15-4-2)13-9-10-7-5-8-16-10/h1,5,7-8,11,13H,4,6,9H2,2H3/t11-/m0/s1
InChIKeyBTCLBYHAJVTJOY-NSHDSACASA-N
XLogP1.32
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.32
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

ethyl 2-(furan-2-ylmethylamino)butanoate
CID 64667944
tert-butyl (2R)-2-(furan-2-ylmethylamino)propanoate
CID 103773961
ethyl 2-[4-(furan-2-yl)butan-2-ylamino]pentanoate
CID 83042042
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
(3S)-4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 1077880
ethyl 3-(furan-2-ylmethylamino)-2-phenylpropanoate
CID 23332336
ethyl 2-(aminomethyl)-3-(furan-2-yl)propanoate
CID 43148329
2-(ethoxycarbonylamino)-3-(furan-2-yl)propanoic acid
CID 68697822
(2S,3R)-N-(furan-2-ylmethyl)-3-methylpentan-2-amine
CID 28608389
ethyl 2-(furan-2-ylmethoxy)pentanoate
CID 83038819
2-(furan-2-ylmethylamino)butan-1-ol
CID 4722612
propyl 3-(furan-2-yl)-2-methylpropanoate
CID 175280714

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate?
The IUPAC name of ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate (CID 132820553) is ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate.
What is the SMILES notation for ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate?
The canonical SMILES for ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate is C#CC[C@H](NCc1ccco1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate?
The InChIKey is BTCLBYHAJVTJOY-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-6-11(12(14)15-4-2)13-9-10-7-5-8-16-10/h1,5,7-8,11,13H,4,6,9H2,2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate?
ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate has a molecular weight of 221.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(furan-2-ylmethylamino)pent-4-ynoate is sourced from PubChem (CID 132820553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).