benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate

C23H32N2O5 — CID 67755128

IUPACbenzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H32N2O5/c1-23(2,3)30-22(28)25-14-8-12-19(25)20(26)24-13-7-11-18(15-24)21(27)29-16-17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/t18?,19-/m0/s1
InChIKeyXYMMRXJUFUGKTK-GGYWPGCISA-N
MW416.52 g/mol
LogP3.37
Rot. Bonds4

About benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate

benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 67755128) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
PubChem CID67755128
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Namebenzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H32N2O5/c1-23(2,3)30-22(28)25-14-8-12-19(25)20(26)24-13-7-11-18(15-24)21(27)29-16-17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/t18?,19-/m0/s1
InChIKeyXYMMRXJUFUGKTK-GGYWPGCISA-N
XLogP3.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
ethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 110677869
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 10787286
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate (CID 67755128) is benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is XYMMRXJUFUGKTK-GGYWPGCISA-N. The full InChI is InChI=1S/C23H32N2O5/c1-23(2,3)30-22(28)25-14-8-12-19(25)20(26)24-13-7-11-18(15-24)21(27)29-16-17-9-5-4-6-10-17/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/t18?,19-/m0/s1.
What are the key properties of benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate?
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 67755128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).