tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate

C19H27ClN2O2 — CID 177346345

IUPACtert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCc1c(Cl)cccc1C1(N)CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H27ClN2O2/c1-13-14(6-5-7-15(13)20)19(21)10-18(11-19)8-9-22(12-18)16(23)24-17(2,3)4/h5-7H,8-12,21H2,1-4H3
InChIKeyPNXVKDGSOQHKBR-UHFFFAOYSA-N
MW350.89 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 177346345) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID177346345
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCc1c(Cl)cccc1C1(N)CC2(CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H27ClN2O2/c1-13-14(6-5-7-15(13)20)19(21)10-18(11-19)8-9-22(12-18)16(23)24-17(2,3)4/h5-7H,8-12,21H2,1-4H3
InChIKeyPNXVKDGSOQHKBR-UHFFFAOYSA-N
XLogP4.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177346238
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103
tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 172876279
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate (CID 177346345) is tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate is Cc1c(Cl)cccc1C1(N)CC2(CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is PNXVKDGSOQHKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-13-14(6-5-7-15(13)20)19(21)10-18(11-19)8-9-22(12-18)16(23)24-17(2,3)4/h5-7H,8-12,21H2,1-4H3.
What are the key properties of tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 350.89 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 177346345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).