tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate

C25H30N4O6S — CID 171500569

IUPACtert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cn1c(=O)c(-c2ccccc2)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C25H30N4O6S/c1-25(2,3)35-24(31)28-13-18(20(15-28)34-4)14-29-21-17(12-26-23(27-21)36(5,32)33)11-19(22(29)30)16-9-7-6-8-10-16/h6-12,18,20H,13-15H2,1-5H3/t18-,20+/m1/s1
InChIKeyKSYOHNBSZUDMGU-QUCCMNQESA-N
MW514.60 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 171500569) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID171500569
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Nametert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cn1c(=O)c(-c2ccccc2)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C25H30N4O6S/c1-25(2,3)35-24(31)28-13-18(20(15-28)34-4)14-29-21-17(12-26-23(27-21)36(5,32)33)11-19(22(29)30)16-9-7-6-8-10-16/h6-12,18,20H,13-15H2,1-5H3/t18-,20+/m1/s1
InChIKeyKSYOHNBSZUDMGU-QUCCMNQESA-N
XLogP2.74
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153213724
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
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tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 4-[3-[6-(3,5-dimethoxyphenyl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]piperazine-1-carboxylate
CID 137491299
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
[3-chloro-4-[8-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]boronic acid
CID 140664957
tert-butyl 3-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]azetidine-1-carboxylate
CID 118295889
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl 3-hydroxy-4-methoxypyrrolidine-1-carboxylate;tert-butyl 3-methoxy-4-quinoxalin-2-yloxypyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate (CID 171500569) is tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1Cn1c(=O)c(-c2ccccc2)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KSYOHNBSZUDMGU-QUCCMNQESA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-25(2,3)35-24(31)28-13-18(20(15-28)34-4)14-29-21-17(12-26-23(27-21)36(5,32)33)11-19(22(29)30)16-9-7-6-8-10-16/h6-12,18,20H,13-15H2,1-5H3/t18-,20+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171500569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).