tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate

C23H31N3O4S — CID 131954004

IUPACtert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C23H31N3O4S/c1-13-9-14(2)25-21(28)17(13)10-24-20(27)18-12-31-19(15(18)3)16-7-8-26(11-16)22(29)30-23(4,5)6/h9,12,16-17H,7-8,10-11H2,1-6H3,(H,24,27)
InChIKeyCRXGRJUJNFNKGN-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 131954004) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate
PubChem CID131954004
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nametert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C23H31N3O4S/c1-13-9-14(2)25-21(28)17(13)10-24-20(27)18-12-31-19(15(18)3)16-7-8-26(11-16)22(29)30-23(4,5)6/h9,12,16-17H,7-8,10-11H2,1-6H3,(H,24,27)
InChIKeyCRXGRJUJNFNKGN-UHFFFAOYSA-N
XLogP4.07
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465769
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
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tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
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tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
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tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280589
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate (CID 131954004) is tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate is CC1=CC(C)=NC(=O)C1CNC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)C2)c1C.
What is the InChIKey of tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CRXGRJUJNFNKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-13-9-14(2)25-21(28)17(13)10-24-20(27)18-12-31-19(15(18)3)16-7-8-26(11-16)22(29)30-23(4,5)6/h9,12,16-17H,7-8,10-11H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 445.59 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131954004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).