diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate

C17H26N2O7 — CID 101230643

IUPACdiethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate
SMILESCCOC(=O)C1=NO[C@@H]2CC[C@@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@H]12
InChIInChI=1S/C17H26N2O7/c1-6-23-13(20)12-11-10(26-19-12)8-9-17(11,14(21)24-7-2)18-15(22)25-16(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11+,17+/m1/s1
InChIKeyJTKSFHUGTZJJFB-RLFDGXBXSA-N
MW370.40 g/mol
LogP1.54
Rot. Bonds5

About diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate

diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate (PubChem CID 101230643) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate
PubChem CID101230643
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Namediethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate
SMILESCCOC(=O)C1=NO[C@@H]2CC[C@@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@H]12
InChIInChI=1S/C17H26N2O7/c1-6-23-13(20)12-11-10(26-19-12)8-9-17(11,14(21)24-7-2)18-15(22)25-16(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11+,17+/m1/s1
InChIKeyJTKSFHUGTZJJFB-RLFDGXBXSA-N
XLogP1.54
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate with MolForge

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Related Compounds

(3As,5s,6as)-5-t-butoxycarbonylamino-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-3,5-dicarboxylic acid diethyl ester
CID 11089986
diethyl (3aS,5R,6aS)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
CID 11111440
3-O-ethyl 5-O-methyl (3aS,5S,6aS)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
CID 12991428
3-O-ethyl 5-O-methyl (3aS,5R,6aS)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
CID 12991429
3-O-ethyl 5-O-methyl (3aR,5R,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
CID 12991431
3-O-ethyl 5-O-methyl (3aR,5S,6aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,5-dicarboxylate
CID 12991434
ethyl (5R)-5-[(1R,2R)-2-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 17753075
ethyl (5S)-5-[(1R,2R)-2-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 17753076
5-t-Butoxycarbonylamino-4,5,6,6a-tetrahydro-3ah-cyclopenta [d]isoxazole-3,5-dicarboxylic acid diethyl ester
CID 85394981
ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate
CID 134836542
diethyl (3aS,4R,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate
CID 12088158
diethyl (3aS,4S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate
CID 12088159

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate?
The IUPAC name of diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate (CID 101230643) is diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate?
The canonical SMILES for diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate is CCOC(=O)C1=NO[C@@H]2CC[C@@](NC(=O)OC(C)(C)C)(C(=O)OCC)[C@H]12.
What is the InChIKey of diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate?
The InChIKey is JTKSFHUGTZJJFB-RLFDGXBXSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-6-23-13(20)12-11-10(26-19-12)8-9-17(11,14(21)24-7-2)18-15(22)25-16(3,4)5/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11+,17+/m1/s1.
What are the key properties of diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate?
diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4S,6aR)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-3,4-dicarboxylate is sourced from PubChem (CID 101230643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).