benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate

C35H36N2O4 — CID 90667076

IUPACbenzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](NCc2ccccc2)C[C@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C35H36N2O4/c38-34(39-25-28-15-7-2-8-16-28)37-22-21-31(36-24-27-13-5-1-6-14-27)23-32(37)33-26-40-35(41-33,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,31-33,36H,21-26H2/t31-,32-,33-/m0/s1
InChIKeyTYNQIXXVTVDHLT-ZDCRTTOTSA-N
MW548.68 g/mol
LogP6.26
Rot. Bonds8

About benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate

benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate (PubChem CID 90667076) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate
PubChem CID90667076
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Namebenzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H](NCc2ccccc2)C[C@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C35H36N2O4/c38-34(39-25-28-15-7-2-8-16-28)37-22-21-31(36-24-27-13-5-1-6-14-27)23-32(37)33-26-40-35(41-33,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,31-33,36H,21-26H2/t31-,32-,33-/m0/s1
InChIKeyTYNQIXXVTVDHLT-ZDCRTTOTSA-N
XLogP6.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate (CID 90667076) is benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H](NCc2ccccc2)C[C@H]1[C@@H]1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate?
The InChIKey is TYNQIXXVTVDHLT-ZDCRTTOTSA-N. The full InChI is InChI=1S/C35H36N2O4/c38-34(39-25-28-15-7-2-8-16-28)37-22-21-31(36-24-27-13-5-1-6-14-27)23-32(37)33-26-40-35(41-33,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,31-33,36H,21-26H2/t31-,32-,33-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate?
benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-(benzylamino)-2-[(4R)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90667076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).