tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

C20H26ClN3O4 — CID 91241467

IUPACtert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-19(2,3)27-18(26)24-10-8-20(9-11-24)12-16(23-28-20)17(25)22-13-14-4-6-15(21)7-5-14/h4-7,12,23H,8-11,13H2,1-3H3,(H,22,25)
InChIKeyMMPYGDZVSOWVTQ-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 91241467) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID91241467
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nametert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-19(2,3)27-18(26)24-10-8-20(9-11-24)12-16(23-28-20)17(25)22-13-14-4-6-15(21)7-5-14/h4-7,12,23H,8-11,13H2,1-3H3,(H,22,25)
InChIKeyMMPYGDZVSOWVTQ-UHFFFAOYSA-N
XLogP3.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate with MolForge

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Related Compounds

Ethyl 4-(2-{[(4-chlorophenyl)methyl]amino}-3,4-dioxocyclobut-1-EN-1-YL)piperazine-1-carboxylate
CID 9550909
Tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91189665
US12466821, Example 172
CID 146442146
US12466821, Example 61-1
CID 147340352
US12466821, Example 54
CID 153096014
US12466821, Example 206
CID 153461510
tert-butyl (2R)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 135065072
tert-butyl (3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate
CID 59223801
Tert-butyl 3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylate
CID 71286205
(S)-{1-[(4-Chloro-benzylcarbamoyl)-methyl]-piperidin-3-yl}-carbamic acid tert-butyl ester
CID 86713541
tert-butyl N-[(E)-1-amino-3-[(4-chlorophenyl)methylamino]-3-oxoprop-1-en-2-yl]-N-methylcarbamate
CID 89634801
Tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 89847991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate (CID 91241467) is tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(C(=O)NCc3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is MMPYGDZVSOWVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-19(2,3)27-18(26)24-10-8-20(9-11-24)12-16(23-28-20)17(25)22-13-14-4-6-15(21)7-5-14/h4-7,12,23H,8-11,13H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 91241467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).