tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate

C20H26ClNO3 — CID 171831455

IUPACtert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OC2c1cccc(Cl)c1C1CC1
InChIInChI=1S/C20H26ClNO3/c1-19(2,3)25-18(23)22-11-9-20(10-12-22)17(24-20)14-5-4-6-15(21)16(14)13-7-8-13/h4-6,13,17H,7-12H2,1-3H3
InChIKeyACYCBNAVZJKAMH-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.06
Rot. Bonds2

About tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 171831455) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID171831455
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Nametert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OC2c1cccc(Cl)c1C1CC1
InChIInChI=1S/C20H26ClNO3/c1-19(2,3)25-18(23)22-11-9-20(10-12-22)17(24-20)14-5-4-6-15(21)16(14)13-7-8-13/h4-6,13,17H,7-12H2,1-3H3
InChIKeyACYCBNAVZJKAMH-UHFFFAOYSA-N
XLogP5.06
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
tert-butyl 5-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 169226253
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-cyano-4-[(2-cyclopropylphenyl)methyl]piperidine-1-carboxylate
CID 155344117
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate (CID 171831455) is tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OC2c1cccc(Cl)c1C1CC1.
What is the InChIKey of tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is ACYCBNAVZJKAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-19(2,3)25-18(23)22-11-9-20(10-12-22)17(24-20)14-5-4-6-15(21)16(14)13-7-8-13/h4-6,13,17H,7-12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 363.89 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 171831455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).