ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate

C23H37NO6 — CID 86691260

IUPACditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)CC2(CC2)[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C23H37NO6/c1-19(2,3)28-16(25)13-14-15(13)23(12-22(14)10-11-22,17(26)29-20(4,5)6)24-18(27)30-21(7,8)9/h13-15H,10-12H2,1-9H3,(H,24,27)/t13-,14-,15+,23-/m0/s1
InChIKeyVBGUWEAABOMSOP-SONXGWPDSA-N
MW423.55 g/mol
LogP3.98
Rot. Bonds3

About ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate

ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate (PubChem CID 86691260) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
PubChem CID86691260
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Nameditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)CC2(CC2)[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C23H37NO6/c1-19(2,3)28-16(25)13-14-15(13)23(12-22(14)10-11-22,17(26)29-20(4,5)6)24-18(27)30-21(7,8)9/h13-15H,10-12H2,1-9H3,(H,24,27)/t13-,14-,15+,23-/m0/s1
InChIKeyVBGUWEAABOMSOP-SONXGWPDSA-N
XLogP3.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123698625
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123762418
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123769381
diethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 86691276
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)cyclobutane-1-carboxylate
CID 119054900
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
ditert-butyl (1R,2S,4S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 86716585
tert-butyl N-[1-carbamoyl-2-(hydroxymethyl)cyclopropyl]carbamate
CID 130004007
tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate
CID 46219521
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate (CID 86691260) is ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate is CC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)CC2(CC2)[C@H]2[C@H](C(=O)OC(C)(C)C)[C@H]21.
What is the InChIKey of ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?
The InChIKey is VBGUWEAABOMSOP-SONXGWPDSA-N. The full InChI is InChI=1S/C23H37NO6/c1-19(2,3)28-16(25)13-14-15(13)23(12-22(14)10-11-22,17(26)29-20(4,5)6)24-18(27)30-21(7,8)9/h13-15H,10-12H2,1-9H3,(H,24,27)/t13-,14-,15+,23-/m0/s1.
What are the key properties of ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate?
ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate has a molecular weight of 423.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate is sourced from PubChem (CID 86691260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).