tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C21H30ClN3O4 — CID 141469930

IUPACtert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC1CN(C(=O)c2ccc(CCl)cn2)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C21H30ClN3O4/c1-15-13-25(18(26)17-6-5-16(11-22)12-23-17)14-21(28-15)7-9-24(10-8-21)19(27)29-20(2,3)4/h5-6,12,15H,7-11,13-14H2,1-4H3
InChIKeyWPGYHSGRBVBTBH-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 141469930) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID141469930
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nametert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC1CN(C(=O)c2ccc(CCl)cn2)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C21H30ClN3O4/c1-15-13-25(18(26)17-6-5-16(11-22)12-23-17)14-21(28-15)7-9-24(10-8-21)19(27)29-20(2,3)4/h5-6,12,15H,7-11,13-14H2,1-4H3
InChIKeyWPGYHSGRBVBTBH-UHFFFAOYSA-N
XLogP3.45
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118570220
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
tert-butyl 2-(aminomethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 121229920
tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394709
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl (2R)-4-tert-butyl-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 129374313
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 124637195
tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 121229816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 141469930) is tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC1CN(C(=O)c2ccc(CCl)cn2)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1.
What is the InChIKey of tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is WPGYHSGRBVBTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-15-13-25(18(26)17-6-5-16(11-22)12-23-17)14-21(28-15)7-9-24(10-8-21)19(27)29-20(2,3)4/h5-6,12,15H,7-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 141469930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).