8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid

C18H25N3O5S — CID 170758016

IUPAC8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1cncs1)CC2C(=O)O
InChIInChI=1S/C18H25N3O5S/c1-17(2,3)26-16(25)20-6-4-18(5-7-20)10-21(9-12(18)15(23)24)14(22)13-8-19-11-27-13/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24)
InChIKeyAJWFEWOMENQIHE-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.32
Rot. Bonds2

About 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid

8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 170758016) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID170758016
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1cncs1)CC2C(=O)O
InChIInChI=1S/C18H25N3O5S/c1-17(2,3)26-16(25)20-6-4-18(5-7-20)10-21(9-12(18)15(23)24)14(22)13-8-19-11-27-13/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24)
InChIKeyAJWFEWOMENQIHE-UHFFFAOYSA-N
XLogP2.32
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 175990481
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-3-carboxylic acid
CID 129317695
tert-butyl 5-(6-phenoxy-1,3-benzoxazol-2-yl)-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170755837
2-pyridazin-3-yl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170755939
tert-butyl 5-[5-[(3,4-dichlorophenyl)-difluoromethyl]-1,3,4-oxadiazol-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170756270
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 174252214
(4R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-8-azaspiro[4.5]decane-4-carboxylic acid
CID 155905422
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 8-[[[2-(3,4-dichlorophenyl)-2,2-difluoroacetyl]amino]carbamoyl]-6-(1,3-thiazole-5-carbonyl)-6-azaspiro[3.4]octane-2-carboxylate
CID 170758276
(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 97357568

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 170758016) is 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1cncs1)CC2C(=O)O.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is AJWFEWOMENQIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-17(2,3)26-16(25)20-6-4-18(5-7-20)10-21(9-12(18)15(23)24)14(22)13-8-19-11-27-13/h8,11-12H,4-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 170758016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).