tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate

C22H32N2O7S — CID 123344046

IUPACtert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(OCc3ccccc3)C(OS(C)(=O)=O)C2=O)CC1
InChIInChI=1S/C22H32N2O7S/c1-22(2,3)30-21(26)23-12-10-17(11-13-23)24-14-18(19(20(24)25)31-32(4,27)28)29-15-16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3
InChIKeyZGKVKFKHVXAIBV-UHFFFAOYSA-N
MW468.57 g/mol
LogP2.16
Rot. Bonds6

About tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 123344046) has the molecular formula C22H32N2O7S and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID123344046
Molecular FormulaC22H32N2O7S
Molecular Weight468.57 g/mol
Exact Mass468.19
IUPAC Nametert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(OCc3ccccc3)C(OS(C)(=O)=O)C2=O)CC1
InChIInChI=1S/C22H32N2O7S/c1-22(2,3)30-21(26)23-12-10-17(11-13-23)24-14-18(19(20(24)25)31-32(4,27)28)29-15-16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3
InChIKeyZGKVKFKHVXAIBV-UHFFFAOYSA-N
XLogP2.16
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(furan-3-yl)-3-phenylmethoxypiperidine-1-carboxylate
CID 69225070
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671553
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate (CID 123344046) is tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(OCc3ccccc3)C(OS(C)(=O)=O)C2=O)CC1.
What is the InChIKey of tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is ZGKVKFKHVXAIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7S/c1-22(2,3)30-21(26)23-12-10-17(11-13-23)24-14-18(19(20(24)25)31-32(4,27)28)29-15-16-8-6-5-7-9-16/h5-9,17-19H,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 123344046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).