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

C13H21NO4 — CID 103267752

IUPACmethyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate
SMILESCCC(CCO)NC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H21NO4/c1-4-10(7-8-15)14-9(2)11-5-6-12(18-11)13(16)17-3/h5-6,9-10,14-15H,4,7-8H2,1-3H3
InChIKeyOEAPNGZOKJPWAR-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.88
Rot. Bonds7

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

methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate (PubChem CID 103267752) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate
PubChem CID103267752
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate
SMILESCCC(CCO)NC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H21NO4/c1-4-10(7-8-15)14-9(2)11-5-6-12(18-11)13(16)17-3/h5-6,9-10,14-15H,4,7-8H2,1-3H3
InChIKeyOEAPNGZOKJPWAR-UHFFFAOYSA-N
XLogP1.88
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-[(1-hydroxy-4-methoxybutan-2-yl)amino]ethyl]furan-2-carboxylate
CID 114210879
methyl 5-[1-(pent-1-yn-3-ylamino)ethyl]furan-2-carboxylate
CID 106231812
5-[1-(pentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103231116
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-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]furan-2-carboxylate
CID 103260078
methyl 5-[1-[1-(furan-2-yl)ethylamino]ethyl]furan-2-carboxylate
CID 103616123
methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate (CID 103267752) is methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate is CCC(CCO)NC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate?
The InChIKey is OEAPNGZOKJPWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-10(7-8-15)14-9(2)11-5-6-12(18-11)13(16)17-3/h5-6,9-10,14-15H,4,7-8H2,1-3H3.
What are the key properties of methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(1-hydroxypentan-3-ylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103267752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).