methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate

C16H17NO5 — CID 10957643

IUPACmethyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate
SMILESCOC(=O)N[C@@H](C(=O)OC)[C@@H]1C=C/C(=C/c2ccccc2)O1
InChIInChI=1S/C16H17NO5/c1-20-15(18)14(17-16(19)21-2)13-9-8-12(22-13)10-11-6-4-3-5-7-11/h3-10,13-14H,1-2H3,(H,17,19)/b12-10-/t13-,14+/m0/s1
InChIKeyIWAIQIAXXMJSSG-WXLZEUHASA-N
MW303.31 g/mol
LogP1.88
Rot. Bonds4

About methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate

methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate (PubChem CID 10957643) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate
PubChem CID10957643
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate
SMILESCOC(=O)N[C@@H](C(=O)OC)[C@@H]1C=C/C(=C/c2ccccc2)O1
InChIInChI=1S/C16H17NO5/c1-20-15(18)14(17-16(19)21-2)13-9-8-12(22-13)10-11-6-4-3-5-7-11/h3-10,13-14H,1-2H3,(H,17,19)/b12-10-/t13-,14+/m0/s1
InChIKeyIWAIQIAXXMJSSG-WXLZEUHASA-N
XLogP1.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Turnagainolide A
CID 53355936
Turnagainolide B
CID 53262864
Arthroamide
CID 127038156
L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 1549483
N-[(2S,3R)-2-Methyl-4-oxooxetane-3-yl]carbamic acid 5-phenylpentyl ester
CID 57523549
3-phenylmethoxypropyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291823
(2-methyl-6-phenylhexan-2-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291825
6-phenylhexan-2-yl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291826
(2-methyl-7-phenylheptan-3-yl) N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291828
5-phenylpentyl-N-[(2S,3S)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294307
5-phenylpentyl-N-[(2R,3R)-2-methyl-4-oxo-oxetan-3-yl]-carbamate
CID 73294308
3-phenylpropyl-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-carbamate
CID 73294496

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate?
The IUPAC name of methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate (CID 10957643) is methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate.
What is the SMILES notation for methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate?
The canonical SMILES for methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate is COC(=O)N[C@@H](C(=O)OC)[C@@H]1C=C/C(=C/c2ccccc2)O1.
What is the InChIKey of methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate?
The InChIKey is IWAIQIAXXMJSSG-WXLZEUHASA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-15(18)14(17-16(19)21-2)13-9-8-12(22-13)10-11-6-4-3-5-7-11/h3-10,13-14H,1-2H3,(H,17,19)/b12-10-/t13-,14+/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate?
methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate has a molecular weight of 303.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,5Z)-5-benzylidene-2H-furan-2-yl]-2-(methoxycarbonylamino)acetate is sourced from PubChem (CID 10957643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).