propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C22H33FN4O5S — CID 162782391

IUPACpropan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H33FN4O5S/c1-14(2)32-21(28)27-8-4-5-18(26-33(3,29)30)19(27)13-31-17-6-7-22(10-15(22)9-17)20-24-11-16(23)12-25-20/h11-12,14-15,17-19,26H,4-10,13H2,1-3H3/t15-,17+,18+,19+,22-/m1/s1
InChIKeyQCRDMKASXVPSHD-FLAFYDAQSA-N
MW484.59 g/mol
LogP2.37
Rot. Bonds7

About propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate

propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 162782391) has the molecular formula C22H33FN4O5S and a molecular weight of 484.59 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID162782391
Molecular FormulaC22H33FN4O5S
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Namepropan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1
InChIInChI=1S/C22H33FN4O5S/c1-14(2)32-21(28)27-8-4-5-18(26-33(3,29)30)19(27)13-31-17-6-7-22(10-15(22)9-17)20-24-11-16(23)12-25-20/h11-12,14-15,17-19,26H,4-10,13H2,1-3H3/t15-,17+,18+,19+,22-/m1/s1
InChIKeyQCRDMKASXVPSHD-FLAFYDAQSA-N
XLogP2.37
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 162782391) is propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1.
What is the InChIKey of propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is QCRDMKASXVPSHD-FLAFYDAQSA-N. The full InChI is InChI=1S/C22H33FN4O5S/c1-14(2)32-21(28)27-8-4-5-18(26-33(3,29)30)19(27)13-31-17-6-7-22(10-15(22)9-17)20-24-11-16(23)12-25-20/h11-12,14-15,17-19,26H,4-10,13H2,1-3H3/t15-,17+,18+,19+,22-/m1/s1.
What are the key properties of propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 484.59 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 162782391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).