methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate

C17H19NO7 — CID 171855884

IUPACmethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)o1
InChIInChI=1S/C17H19NO7/c1-23-16(21)14-8-7-13(25-14)15(20)12(19)9-18-17(22)24-10-11-5-3-2-4-6-11/h2-8,12,15,19-20H,9-10H2,1H3,(H,18,22)
InChIKeyKQOQAXIIRBWMCR-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.39
Rot. Bonds7

About methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate

methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate (PubChem CID 171855884) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate
PubChem CID171855884
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)o1
InChIInChI=1S/C17H19NO7/c1-23-16(21)14-8-7-13(25-14)15(20)12(19)9-18-17(22)24-10-11-5-3-2-4-6-11/h2-8,12,15,19-20H,9-10H2,1H3,(H,18,22)
InChIKeyKQOQAXIIRBWMCR-UHFFFAOYSA-N
XLogP1.39
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[3-(5-ethylfuran-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857346
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-amino-5-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855969
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
methyl 5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]furan-2-carboxylate
CID 169471548
benzyl N-[3-(5-ethylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857273
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate (CID 171855884) is methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)o1.
What is the InChIKey of methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate?
The InChIKey is KQOQAXIIRBWMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-23-16(21)14-8-7-13(25-14)15(20)12(19)9-18-17(22)24-10-11-5-3-2-4-6-11/h2-8,12,15,19-20H,9-10H2,1H3,(H,18,22).
What are the key properties of methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate?
methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate is sourced from PubChem (CID 171855884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).