benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate

C23H28N4O4 — CID 58529363

IUPACbenzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nn1c(C#N)ccc1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-21(28)25-27-19(14-24)11-12-20(27)18-10-7-13-26(15-18)22(29)30-16-17-8-5-4-6-9-17/h4-6,8-9,11-12,18H,7,10,13,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyZGTUJOPUVMOPFO-GOSISDBHSA-N
MW424.50 g/mol
LogP4.35
Rot. Bonds4

About benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate

benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 58529363) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID58529363
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namebenzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nn1c(C#N)ccc1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-21(28)25-27-19(14-24)11-12-20(27)18-10-7-13-26(15-18)22(29)30-16-17-8-5-4-6-9-17/h4-6,8-9,11-12,18H,7,10,13,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyZGTUJOPUVMOPFO-GOSISDBHSA-N
XLogP4.35
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
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CID 14555478
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate (CID 58529363) is benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)Nn1c(C#N)ccc1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZGTUJOPUVMOPFO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-21(28)25-27-19(14-24)11-12-20(27)18-10-7-13-26(15-18)22(29)30-16-17-8-5-4-6-9-17/h4-6,8-9,11-12,18H,7,10,13,15-16H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58529363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).