trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate

C18H23NO4 — CID 163366325

IUPACtrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C18H23NO4/c1-17(2,3)23-16(21)19-18(15(20)22-4)12-14(18)11-10-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,19,21)/b11-10+/t14-,18-/m1/s1
InChIKeyOZBRQSFDDITYAZ-UVBGIDOTSA-N
MW317.38 g/mol
LogP3.16
Rot. Bonds4

About trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate (PubChem CID 163366325) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
PubChem CID163366325
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nametrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C18H23NO4/c1-17(2,3)23-16(21)19-18(15(20)22-4)12-14(18)11-10-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,19,21)/b11-10+/t14-,18-/m1/s1
InChIKeyOZBRQSFDDITYAZ-UVBGIDOTSA-N
XLogP3.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate (CID 163366325) is trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate is COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1/C=C/c1ccccc1.
What is the InChIKey of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate?
The InChIKey is OZBRQSFDDITYAZ-UVBGIDOTSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2,3)23-16(21)19-18(15(20)22-4)12-14(18)11-10-13-8-6-5-7-9-13/h5-11,14H,12H2,1-4H3,(H,19,21)/b11-10+/t14-,18-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 163366325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).