benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate

C26H32FN3O5S — CID 175911516

IUPACbenzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
SMILESCC1CC(S(C)(=O)=O)C(CO[C@H]2CC[C@@]3(c4ncc(F)cn4)C[C@H]3C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H32FN3O5S/c1-17-10-23(36(2,32)33)22(30(17)25(31)35-15-18-6-4-3-5-7-18)16-34-21-8-9-26(12-19(26)11-21)24-28-13-20(27)14-29-24/h3-7,13-14,17,19,21-23H,8-12,15-16H2,1-2H3/t17?,19-,21+,22?,23?,26-/m1/s1
InChIKeyMBANQJVCTYQGIP-IKUDGBKUSA-N
MW517.62 g/mol
LogP3.66
Rot. Bonds7

About benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate

benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate (PubChem CID 175911516) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
PubChem CID175911516
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Namebenzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
SMILESCC1CC(S(C)(=O)=O)C(CO[C@H]2CC[C@@]3(c4ncc(F)cn4)C[C@H]3C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H32FN3O5S/c1-17-10-23(36(2,32)33)22(30(17)25(31)35-15-18-6-4-3-5-7-18)16-34-21-8-9-26(12-19(26)11-21)24-28-13-20(27)14-29-24/h3-7,13-14,17,19,21-23H,8-12,15-16H2,1-2H3/t17?,19-,21+,22?,23?,26-/m1/s1
InChIKeyMBANQJVCTYQGIP-IKUDGBKUSA-N
XLogP3.66
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2,2-difluorocyclopropyl)methyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 162782442
2,2-difluoroethyl (2R,3S,5R)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)-5-methylpyrrolidine-1-carboxylate
CID 162782542
methyl (2R,3S,5R)-3-(ethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782531
methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782498
potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
CID 162782286
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
CID 121017645
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate (CID 175911516) is benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate is CC1CC(S(C)(=O)=O)C(CO[C@H]2CC[C@@]3(c4ncc(F)cn4)C[C@H]3C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?
The InChIKey is MBANQJVCTYQGIP-IKUDGBKUSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-17-10-23(36(2,32)33)22(30(17)25(31)35-15-18-6-4-3-5-7-18)16-34-21-8-9-26(12-19(26)11-21)24-28-13-20(27)14-29-24/h3-7,13-14,17,19,21-23H,8-12,15-16H2,1-2H3/t17?,19-,21+,22?,23?,26-/m1/s1.
What are the key properties of benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate?
benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175911516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).