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

C16H21NO4 — CID 10968274

IUPACtrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-16(13(18)20-4)10-12(16)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,19)/t12-,16+/m0/s1
InChIKeyAWAKPKGIPXODOP-BLLLJJGKSA-N
MW291.35 g/mol
LogP2.61
Rot. Bonds3

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

trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate (PubChem CID 10968274) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
PubChem CID10968274
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-16(13(18)20-4)10-12(16)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,19)/t12-,16+/m0/s1
InChIKeyAWAKPKGIPXODOP-BLLLJJGKSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.61
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-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate (CID 10968274) is trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate is COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is AWAKPKGIPXODOP-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-16(13(18)20-4)10-12(16)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,19)/t12-,16+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.61, 3 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-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 10968274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).