tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate

C20H32N2O4 — CID 140729074

IUPACtert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate
SMILES[C-]#[N+]C(C(=O)OCC)C1(C2CCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-6-25-17(23)16(21-5)20(15-9-7-8-10-15)11-13-22(14-12-20)18(24)26-19(2,3)4/h15-16H,6-14H2,1-4H3
InChIKeyHISNYWROOVKTQY-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate

tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 140729074) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate
PubChem CID140729074
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate
SMILES[C-]#[N+]C(C(=O)OCC)C1(C2CCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N2O4/c1-6-25-17(23)16(21-5)20(15-9-7-8-10-15)11-13-22(14-12-20)18(24)26-19(2,3)4/h15-16H,6-14H2,1-4H3
InChIKeyHISNYWROOVKTQY-UHFFFAOYSA-N
XLogP4.04
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

magnesium;tert-butyl 4-(1-cyano-2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate;tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate;cyclopentane;bromide
CID 157253877
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
tert-butyl 4-[(1S,3R)-3-ethoxycarbonylcyclohexyl]-4-hydroxypiperidine-1-carboxylate
CID 129387396
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-cyclohexyl-4-methoxypiperidine-1-carboxylate
CID 22492894
tert-butyl 4-cyclohexyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 21018689
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
tert-butyl 4-(1,2-diethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177337295
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
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-amino-4-isocyanoazepane-1-carboxylate
CID 123170075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate (CID 140729074) is tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate is [C-]#[N+]C(C(=O)OCC)C1(C2CCCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is HISNYWROOVKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-6-25-17(23)16(21-5)20(15-9-7-8-10-15)11-13-22(14-12-20)18(24)26-19(2,3)4/h15-16H,6-14H2,1-4H3.
What are the key properties of tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclopentyl-4-(2-ethoxy-1-isocyano-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 140729074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).