1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate

C15H22N2O3S — CID 79908990

IUPAC1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OC1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H22N2O3S/c1-17-10-11(16)8-13(17)14(18)20-12-2-5-19-15(9-12)3-6-21-7-4-15/h8,10,12H,2-7,9,16H2,1H3
InChIKeyKKRZAWZDFYFKIE-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.21
Rot. Bonds2

About 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate

1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 79908990) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID79908990
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCn1cc(N)cc1C(=O)OC1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H22N2O3S/c1-17-10-11(16)8-13(17)14(18)20-12-2-5-19-15(9-12)3-6-21-7-4-15/h8,10,12H,2-7,9,16H2,1H3
InChIKeyKKRZAWZDFYFKIE-UHFFFAOYSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxaspiro[4.5]decan-9-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 79912174
5-oxaspiro[3.5]nonan-8-yl 4-amino-1-ethylpyrrole-2-carboxylate
CID 79911044
(3-methylcyclohexyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61310267
6-oxaspiro[4.5]decan-9-yl 4-amino-2-methylbenzoate
CID 79909247
5-oxaspiro[3.5]nonan-8-yl 5-amino-2-methoxybenzoate
CID 79908727
(2S)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)propanoic acid
CID 104875819
9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
CID 115495256
2,6-dioxaspiro[4.5]decan-9-yl 5-amino-2-fluorobenzoate
CID 79909001
1-[3-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]ethanol
CID 79899060
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate (CID 79908990) is 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate is Cn1cc(N)cc1C(=O)OC1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is KKRZAWZDFYFKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17-10-11(16)8-13(17)14(18)20-12-2-5-19-15(9-12)3-6-21-7-4-15/h8,10,12H,2-7,9,16H2,1H3.
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate?
1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecan-4-yl 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 79908990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).