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

C14H25NO5 — CID 11778805

IUPACcis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C14H25NO5/c1-12(2,3)19-10(17)14(7-9(14)8-16)15-11(18)20-13(4,5)6/h9,16H,7-8H2,1-6H3,(H,15,18)/t9-,14-/m0/s1
InChIKeyXTRFFXDMIUBPNH-XPTSAGLGSA-N
MW287.36 g/mol
LogP1.60
Rot. Bonds3

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

cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 11778805) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID11778805
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namecis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C14H25NO5/c1-12(2,3)19-10(17)14(7-9(14)8-16)15-11(18)20-13(4,5)6/h9,16H,7-8H2,1-6H3,(H,15,18)/t9-,14-/m0/s1
InChIKeyXTRFFXDMIUBPNH-XPTSAGLGSA-N
XLogP1.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 11778805) is cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is XTRFFXDMIUBPNH-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H25NO5/c1-12(2,3)19-10(17)14(7-9(14)8-16)15-11(18)20-13(4,5)6/h9,16H,7-8H2,1-6H3,(H,15,18)/t9-,14-/m0/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 11778805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).