tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate

C22H30N2O4 — CID 88854575

IUPACtert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(c2ccccc2CCC(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30N2O4/c1-6-27-19(25)12-11-17-9-7-8-10-18(17)22(23-5)13-15-24(16-14-22)20(26)28-21(2,3)4/h7-10H,6,11-16H2,1-4H3
InChIKeyCRBATZSKXXBMLR-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate

tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate (PubChem CID 88854575) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate
PubChem CID88854575
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate
SMILES[C-]#[N+]C1(c2ccccc2CCC(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30N2O4/c1-6-27-19(25)12-11-17-9-7-8-10-18(17)22(23-5)13-15-24(16-14-22)20(26)28-21(2,3)4/h7-10H,6,11-16H2,1-4H3
InChIKeyCRBATZSKXXBMLR-UHFFFAOYSA-N
XLogP4.33
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.33
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

tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515
tert-butyl 8-(3-ethoxy-3-oxopropyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
CID 170016206
tert-butyl 4-[2-(3,3-dimethylbutanoyloxymethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 71849913
tert-butyl 4-hydroxy-4-[2-(3-methylbutanoyloxymethyl)phenyl]piperidine-1-carboxylate
CID 71849914
tert-butyl 2-bromo-3-(3-ethoxy-3-oxopropyl)-5-[1-(trifluoromethyl)cyclopropyl]pyrrole-1-carboxylate
CID 175949987
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 9-(2-ethoxy-2-oxoethyl)-9-hydroxy-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890588
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate
CID 69136867
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate (CID 88854575) is tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate is [C-]#[N+]C1(c2ccccc2CCC(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate?
The InChIKey is CRBATZSKXXBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-6-27-19(25)12-11-17-9-7-8-10-18(17)22(23-5)13-15-24(16-14-22)20(26)28-21(2,3)4/h7-10H,6,11-16H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate?
tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate is sourced from PubChem (CID 88854575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).