cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate

C13H23NO6 — CID 18654185

IUPACcis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(CO)[C@@H]1[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(18)14-8(6-16)9-7(5-15)10(9)11(17)19-4/h7-10,15-16H,5-6H2,1-4H3,(H,14,18)/t7?,8-,9-,10-/m1/s1
InChIKeyFOFKMAFFFHBKEY-NPTNVHDASA-N
MW289.33 g/mol
LogP-0.10
Rot. Bonds5

About cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate

cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate (PubChem CID 18654185) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
PubChem CID18654185
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namecis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(CO)[C@@H]1[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-13(2,3)20-12(18)14-8(6-16)9-7(5-15)10(9)11(17)19-4/h7-10,15-16H,5-6H2,1-4H3,(H,14,18)/t7?,8-,9-,10-/m1/s1
InChIKeyFOFKMAFFFHBKEY-NPTNVHDASA-N
XLogP-0.10
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate (CID 18654185) is cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C(CO)[C@@H]1[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
The InChIKey is FOFKMAFFFHBKEY-NPTNVHDASA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2,3)20-12(18)14-8(6-16)9-7(5-15)10(9)11(17)19-4/h7-10,15-16H,5-6H2,1-4H3,(H,14,18)/t7?,8-,9-,10-/m1/s1.
What are the key properties of cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate?
cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3S)-2-(hydroxymethyl)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 18654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).