benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate

C22H32N2O5 — CID 167488852

IUPACbenzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-14-11-19(15-24)28-18-9-12-23(13-10-18)20(25)27-16-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3
InChIKeyUDYYFLBKWZDSJD-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.81
Rot. Bonds4

About benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate

benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate (PubChem CID 167488852) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
PubChem CID167488852
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namebenzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-14-11-19(15-24)28-18-9-12-23(13-10-18)20(25)27-16-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3
InChIKeyUDYYFLBKWZDSJD-UHFFFAOYSA-N
XLogP3.81
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
CID 166496473
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate (CID 167488852) is benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate?
The InChIKey is UDYYFLBKWZDSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-14-11-19(15-24)28-18-9-12-23(13-10-18)20(25)27-16-17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3.
What are the key properties of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate?
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167488852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).