trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate

C18H31NO6 — CID 134947497

IUPACtrans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-16(2,3)23-13(20)11-10-12(11)19(14(21)24-17(4,5)6)15(22)25-18(7,8)9/h11-12H,10H2,1-9H3/t11-,12-/m1/s1
InChIKeySQRFPOWRZWPEGC-VXGBXAGGSA-N
MW357.45 g/mol
LogP3.89
Rot. Bonds2

About trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate

trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 134947497) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID134947497
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametrans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-16(2,3)23-13(20)11-10-12(11)19(14(21)24-17(4,5)6)15(22)25-18(7,8)9/h11-12H,10H2,1-9H3/t11-,12-/m1/s1
InChIKeySQRFPOWRZWPEGC-VXGBXAGGSA-N
XLogP3.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (CID 134947497) is trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is SQRFPOWRZWPEGC-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H31NO6/c1-16(2,3)23-13(20)11-10-12(11)19(14(21)24-17(4,5)6)15(22)25-18(7,8)9/h11-12H,10H2,1-9H3/t11-,12-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 134947497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).