(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one

C17H31N3O2S — CID 170385059

IUPAC(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](CN)C(=O)N1CCC2(C1)SCCN2C(=O)C(C)(C)C
InChIInChI=1S/C17H31N3O2S/c1-12(2)13(10-18)14(21)19-7-6-17(11-19)20(8-9-23-17)15(22)16(3,4)5/h12-13H,6-11,18H2,1-5H3/t13-,17?/m0/s1
InChIKeyISPBWDYDSJFWQK-CWQZNGJJSA-N
MW341.52 g/mol
LogP1.77
Rot. Bonds3

About (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one

(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one (PubChem CID 170385059) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one
PubChem CID170385059
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](CN)C(=O)N1CCC2(C1)SCCN2C(=O)C(C)(C)C
InChIInChI=1S/C17H31N3O2S/c1-12(2)13(10-18)14(21)19-7-6-17(11-19)20(8-9-23-17)15(22)16(3,4)5/h12-13H,6-11,18H2,1-5H3/t13-,17?/m0/s1
InChIKeyISPBWDYDSJFWQK-CWQZNGJJSA-N
XLogP1.77
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
CID 169318628
(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one
CID 169318518
1-(4-acetyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318639
1-[2-(aminomethyl)-3-methylbutanoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981552
1-[2-(aminomethyl)-3-methylbutanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65228357
2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decan-9-yl]propan-1-one
CID 169318384
1-[2-(aminomethyl)-3-methylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 65228007
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
2,2-dimethyl-1-[4-(2-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3248136
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
N-tert-butyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 811479
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
CID 3636837

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one (CID 170385059) is (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one is CC(C)[C@H](CN)C(=O)N1CCC2(C1)SCCN2C(=O)C(C)(C)C.
What is the InChIKey of (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one?
The InChIKey is ISPBWDYDSJFWQK-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-12(2)13(10-18)14(21)19-7-6-17(11-19)20(8-9-23-17)15(22)16(3,4)5/h12-13H,6-11,18H2,1-5H3/t13-,17?/m0/s1.
What are the key properties of (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one?
(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one has a molecular weight of 341.52 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one is sourced from PubChem (CID 170385059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).