tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

C21H31NO4 — CID 135010355

IUPACtert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESCOC(=O)C[C@H]1CCN([C@@H](C)c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31NO4/c1-15(17-9-7-6-8-10-17)22-12-11-16(14-19(23)25-5)13-18(22)20(24)26-21(2,3)4/h6-10,15-16,18H,11-14H2,1-5H3/t15-,16-,18+/m0/s1
InChIKeyGKJOHIFKDAAILZ-XYJFISCASA-N
MW361.48 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (PubChem CID 135010355) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
PubChem CID135010355
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESCOC(=O)C[C@H]1CCN([C@@H](C)c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31NO4/c1-15(17-9-7-6-8-10-17)22-12-11-16(14-19(23)25-5)13-18(22)20(24)26-21(2,3)4/h6-10,15-16,18H,11-14H2,1-5H3/t15-,16-,18+/m0/s1
InChIKeyGKJOHIFKDAAILZ-XYJFISCASA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (CID 135010355) is tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is COC(=O)C[C@H]1CCN([C@@H](C)c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The InChIKey is GKJOHIFKDAAILZ-XYJFISCASA-N. The full InChI is InChI=1S/C21H31NO4/c1-15(17-9-7-6-8-10-17)22-12-11-16(14-19(23)25-5)13-18(22)20(24)26-21(2,3)4/h6-10,15-16,18H,11-14H2,1-5H3/t15-,16-,18+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is sourced from PubChem (CID 135010355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).