1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate

C19H27NO4 — CID 138393461

IUPAC1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-14(15-8-6-5-7-9-15)23-17(21)16-10-12-20(13-11-16)18(22)24-19(2,3)4/h5-9,14,16H,10-13H2,1-4H3/t14-/m0/s1
InChIKeyCBBNRFQABNRETP-AWEZNQCLSA-N
MW333.43 g/mol
LogP3.94
Rot. Bonds3

About 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate (PubChem CID 138393461) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
PubChem CID138393461
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-14(15-8-6-5-7-9-15)23-17(21)16-10-12-20(13-11-16)18(22)24-19(2,3)4/h5-9,14,16H,10-13H2,1-4H3/t14-/m0/s1
InChIKeyCBBNRFQABNRETP-AWEZNQCLSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
tert-butyl 4-[4-[carbonochloridoyloxy(phenyl)methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 174743869

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate (CID 138393461) is 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate is C[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate?
The InChIKey is CBBNRFQABNRETP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(15-8-6-5-7-9-15)23-17(21)16-10-12-20(13-11-16)18(22)24-19(2,3)4/h5-9,14,16H,10-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 138393461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).