cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate

C16H27NO7 — CID 57245527

IUPACcis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C1[C@@H](CO)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H27NO7/c1-6-22-13(19)11-9(8-18)10(11)12(14(20)23-7-2)17-15(21)24-16(3,4)5/h9-12,18H,6-8H2,1-5H3,(H,17,21)/t9-,10?,11+,12?/m1/s1
InChIKeyWMZVNEVDZISIJS-ZYGVAYEYSA-N
MW345.39 g/mol
LogP0.86
Rot. Bonds7

About cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate

cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 57245527) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID57245527
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Namecis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C1[C@@H](CO)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H27NO7/c1-6-22-13(19)11-9(8-18)10(11)12(14(20)23-7-2)17-15(21)24-16(3,4)5/h9-12,18H,6-8H2,1-5H3,(H,17,21)/t9-,10?,11+,12?/m1/s1
InChIKeyWMZVNEVDZISIJS-ZYGVAYEYSA-N
XLogP0.86
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S,2R,3R)-2-ethoxycarbonyl-3-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18343189
2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70168981
ethyl (1S,2S,3R)-2-(benzylcarbamoyloxymethyl)-3-[(1R)-2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58667063
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092
2-[2-ethoxycarbonyl-3-(2-phenylmethoxyethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70169726
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate
CID 142848157
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
CID 58719626
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133061149
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate (CID 57245527) is cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate is CCOC(=O)C(NC(=O)OC(C)(C)C)C1[C@@H](CO)[C@@H]1C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is WMZVNEVDZISIJS-ZYGVAYEYSA-N. The full InChI is InChI=1S/C16H27NO7/c1-6-22-13(19)11-9(8-18)10(11)12(14(20)23-7-2)17-15(21)24-16(3,4)5/h9-12,18H,6-8H2,1-5H3,(H,17,21)/t9-,10?,11+,12?/m1/s1.
What are the key properties of cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57245527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).