(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C15H20N2O3S — CID 166254800

IUPAC(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCc1nc(CCCC(=O)N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)cs1
InChIInChI=1S/C15H20N2O3S/c1-9-16-10(8-21-9)3-2-4-13(18)17-6-5-11-12(7-17)14(11)15(19)20/h8,11-12,14H,2-7H2,1H3,(H,19,20)/t11-,12+,14-/m0/s1
InChIKeyYALIZPXGNBGOIF-SCRDCRAPSA-N
MW308.40 g/mol
LogP1.95
Rot. Bonds5

About (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 166254800) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID166254800
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCc1nc(CCCC(=O)N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)cs1
InChIInChI=1S/C15H20N2O3S/c1-9-16-10(8-21-9)3-2-4-13(18)17-6-5-11-12(7-17)14(11)15(19)20/h8,11-12,14H,2-7H2,1H3,(H,19,20)/t11-,12+,14-/m0/s1
InChIKeyYALIZPXGNBGOIF-SCRDCRAPSA-N
XLogP1.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119378285
1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 96529429
2-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]morpholin-2-yl]acetic acid
CID 120527590
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119662335
(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682933
1-(4-methoxypiperidin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 71931491
1-(2,3-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 120571813
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 124691638
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114680127

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 166254800) is (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is Cc1nc(CCCC(=O)N2CC[C@H]3[C@@H](C2)[C@H]3C(=O)O)cs1.
What is the InChIKey of (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is YALIZPXGNBGOIF-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9-16-10(8-21-9)3-2-4-13(18)17-6-5-11-12(7-17)14(11)15(19)20/h8,11-12,14H,2-7H2,1H3,(H,19,20)/t11-,12+,14-/m0/s1.
What are the key properties of (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 166254800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).