methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

C23H33FN2O4 — CID 118550993

IUPACmethyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)CC1
InChIInChI=1S/C23H33FN2O4/c1-15-13-26(22(28)30-23(2,3)4)14-19(15)18-7-6-17(24)12-20(18)25-10-8-16(9-11-25)21(27)29-5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3/t15-,19-/m0/s1
InChIKeyBSCZLUNFVQWDOJ-KXBFYZLASA-N
MW420.53 g/mol
LogP4.19
Rot. Bonds3

About methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate

methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 118550993) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
PubChem CID118550993
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Namemethyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)CC1
InChIInChI=1S/C23H33FN2O4/c1-15-13-26(22(28)30-23(2,3)4)14-19(15)18-7-6-17(24)12-20(18)25-10-8-16(9-11-25)21(27)29-5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3/t15-,19-/m0/s1
InChIKeyBSCZLUNFVQWDOJ-KXBFYZLASA-N
XLogP4.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate (CID 118550993) is methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)CC1.
What is the InChIKey of methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is BSCZLUNFVQWDOJ-KXBFYZLASA-N. The full InChI is InChI=1S/C23H33FN2O4/c1-15-13-26(22(28)30-23(2,3)4)14-19(15)18-7-6-17(24)12-20(18)25-10-8-16(9-11-25)21(27)29-5/h6-7,12,15-16,19H,8-11,13-14H2,1-5H3/t15-,19-/m0/s1.
What are the key properties of methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate?
methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-fluoro-2-[(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 118550993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).