cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C13H23NO4 — CID 67430396

IUPACcis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)17-10(15)8-7-9(8)14-11(16)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyVAYVSDNALIXVKJ-BDAKNGLRSA-N
MW257.33 g/mol
LogP2.24
Rot. Bonds2

About cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 67430396) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID67430396
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namecis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)17-10(15)8-7-9(8)14-11(16)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9+/m1/s1
InChIKeyVAYVSDNALIXVKJ-BDAKNGLRSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 67430396) is cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is VAYVSDNALIXVKJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)17-10(15)8-7-9(8)14-11(16)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9+/m1/s1.
What are the key properties of cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 67430396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).