ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate

C12H19NO3 — CID 81399972

IUPACethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
SMILESCCOC(=O)CC(C)N[C@@H](C)c1ccco1
InChIInChI=1S/C12H19NO3/c1-4-15-12(14)8-9(2)13-10(3)11-6-5-7-16-11/h5-7,9-10,13H,4,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyHNVJHQCWLSFJIG-AXDSSHIGSA-N
MW225.29 g/mol
LogP2.27
Rot. Bonds6

About ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate

ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate (PubChem CID 81399972) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
PubChem CID81399972
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
SMILESCCOC(=O)CC(C)N[C@@H](C)c1ccco1
InChIInChI=1S/C12H19NO3/c1-4-15-12(14)8-9(2)13-10(3)11-6-5-7-16-11/h5-7,9-10,13H,4,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyHNVJHQCWLSFJIG-AXDSSHIGSA-N
XLogP2.27
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(furan-2-yl)ethylamino]propanoate
CID 61498285
ethyl 4-[1-(furan-2-yl)ethylamino]-3-hydroxybutanoate
CID 103238482
ethyl N-[(1S)-1-(furan-2-yl)ethyl]carbamate
CID 81401192
ethyl N-[1-(furan-2-yl)ethyl]carbamate
CID 60660951
ethyl 2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-phenylacetate
CID 106677258
ethyl 2-[1-(furan-2-yl)ethylamino]-2-phenylacetate
CID 103604487
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
methyl 2-[[(1R)-1-(furan-2-yl)ethyl]amino]butanoate
CID 115353555
N-[(1S)-1-(furan-2-yl)ethyl]pentan-2-amine
CID 81402655
ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81356889
(2S)-1-ethylsulfonyl-N-[(1R)-1-(furan-2-yl)ethyl]propan-2-amine
CID 97070512
ethyl 2-[[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]-methylamino]acetate
CID 62013143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate?
The IUPAC name of ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate (CID 81399972) is ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate is CCOC(=O)CC(C)N[C@@H](C)c1ccco1.
What is the InChIKey of ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate?
The InChIKey is HNVJHQCWLSFJIG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-15-12(14)8-9(2)13-10(3)11-6-5-7-16-11/h5-7,9-10,13H,4,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate?
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate has a molecular weight of 225.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate is sourced from PubChem (CID 81399972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).