2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate

C18H29NO6 — CID 177211824

IUPAC2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC1(C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29NO6/c1-6-24-14(20)13-11-18(13,15(21)23-5)12-7-9-19(10-8-12)16(22)25-17(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyVKSJTXLSCYRIEU-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.38
Rot. Bonds4

About 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate

2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate (PubChem CID 177211824) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate
PubChem CID177211824
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1CC1(C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29NO6/c1-6-24-14(20)13-11-18(13,15(21)23-5)12-7-9-19(10-8-12)16(22)25-17(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyVKSJTXLSCYRIEU-UHFFFAOYSA-N
XLogP2.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-ethoxycarbonyl-1-methylcyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278282
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-methyl 4-(1-methylpiperidin-4-yl)piperidine-1,4-dicarboxylate
CID 175203279

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate (CID 177211824) is 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate is CCOC(=O)C1CC1(C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate?
The InChIKey is VKSJTXLSCYRIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-6-24-14(20)13-11-18(13,15(21)23-5)12-7-9-19(10-8-12)16(22)25-17(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 177211824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).