benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

C34H42FN5O5 — CID 66691955

IUPACbenzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(OCCC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1ccccc1F
InChIInChI=1S/C34H42FN5O5/c1-34(2,3)45-32(41)38-30-22-40(21-28(30)27-11-7-8-12-29(27)35)31-36-19-26(20-37-31)43-18-15-24-13-16-39(17-14-24)33(42)44-23-25-9-5-4-6-10-25/h4-12,19-20,24,28,30H,13-18,21-23H2,1-3H3,(H,38,41)/t28-,30+/m1/s1
InChIKeyIEIJVBISRLQHSD-DGPALRBDSA-N
MW619.74 g/mol
LogP5.93
Rot. Bonds9

About benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate

benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 66691955) has the molecular formula C34H42FN5O5 and a molecular weight of 619.74 g/mol. Its IUPAC name is benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID66691955
Molecular FormulaC34H42FN5O5
Molecular Weight619.74 g/mol
Exact Mass619.32
IUPAC Namebenzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ncc(OCCC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1ccccc1F
InChIInChI=1S/C34H42FN5O5/c1-34(2,3)45-32(41)38-30-22-40(21-28(30)27-11-7-8-12-29(27)35)31-36-19-26(20-37-31)43-18-15-24-13-16-39(17-14-24)33(42)44-23-25-9-5-4-6-10-25/h4-12,19-20,24,28,30H,13-18,21-23H2,1-3H3,(H,38,41)/t28-,30+/m1/s1
InChIKeyIEIJVBISRLQHSD-DGPALRBDSA-N
XLogP5.93
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate (CID 66691955) is benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(c2ncc(OCCC3CCN(C(=O)OCc4ccccc4)CC3)cn2)C[C@@H]1c1ccccc1F.
What is the InChIKey of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is IEIJVBISRLQHSD-DGPALRBDSA-N. The full InChI is InChI=1S/C34H42FN5O5/c1-34(2,3)45-32(41)38-30-22-40(21-28(30)27-11-7-8-12-29(27)35)31-36-19-26(20-37-31)43-18-15-24-13-16-39(17-14-24)33(42)44-23-25-9-5-4-6-10-25/h4-12,19-20,24,28,30H,13-18,21-23H2,1-3H3,(H,38,41)/t28-,30+/m1/s1.
What are the key properties of benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate?
benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-[(3S,4R)-3-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66691955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).