benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate

C23H27NO4 — CID 11394914

IUPACbenzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(=O)C[C@@H]1[C@@H](OCc2ccccc2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-18(25)15-21-22(27-16-19-9-4-2-5-10-19)13-8-14-24(21)23(26)28-17-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-17H2,1H3/t21-,22+/m1/s1
InChIKeyLDLKAWKNDLNAIJ-YADHBBJMSA-N
MW381.47 g/mol
LogP4.35
Rot. Bonds7

About benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate

benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate (PubChem CID 11394914) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate
PubChem CID11394914
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namebenzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(=O)C[C@@H]1[C@@H](OCc2ccccc2)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO4/c1-18(25)15-21-22(27-16-19-9-4-2-5-10-19)13-8-14-24(21)23(26)28-17-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-17H2,1H3/t21-,22+/m1/s1
InChIKeyLDLKAWKNDLNAIJ-YADHBBJMSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate (CID 11394914) is benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate is CC(=O)C[C@@H]1[C@@H](OCc2ccccc2)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is LDLKAWKNDLNAIJ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H27NO4/c1-18(25)15-21-22(27-16-19-9-4-2-5-10-19)13-8-14-24(21)23(26)28-17-20-11-6-3-7-12-20/h2-7,9-12,21-22H,8,13-17H2,1H3/t21-,22+/m1/s1.
What are the key properties of benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate?
benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 11394914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).