tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C34H43NO4 — CID 11082001

IUPACtert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H43NO4/c1-5-6-22-29-31(37-24-27-18-12-8-13-19-27)32(38-25-28-20-14-9-15-21-28)30(23-26-16-10-7-11-17-26)35(29)33(36)39-34(2,3)4/h7-21,29-32H,5-6,22-25H2,1-4H3/t29-,30+,31-,32-/m1/s1
InChIKeyFIPFAWPWQKBJKY-VWPRMMSESA-N
MW529.72 g/mol
LogP7.58
Rot. Bonds11

About tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 11082001) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID11082001
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Nametert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H43NO4/c1-5-6-22-29-31(37-24-27-18-12-8-13-19-27)32(38-25-28-20-14-9-15-21-28)30(23-26-16-10-7-11-17-26)35(29)33(36)39-34(2,3)4/h7-21,29-32H,5-6,22-25H2,1-4H3/t29-,30+,31-,32-/m1/s1
InChIKeyFIPFAWPWQKBJKY-VWPRMMSESA-N
XLogP7.58
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

Benzyl 3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 44560548
Mlv 3076
CID 128596
1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-cis)-
CID 13713344
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4S-trans)-
CID 13713346
2-Oxazolidinone, 4-(2-methylpropyl)-5-phenyl-3-(3-(1-piperidinyl)propyl)-, (4R-trans)-
CID 13713348
1,2-Dimethyl-3-phenylpyrrolidin-3-yl diethylcarbamate
CID 58447
Tert-butyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine-4-carboxylate
CID 58097877
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-hexylpiperidine
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Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
Tert-butyl 1-phenyl-6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
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(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 11082001) is tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is CCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is FIPFAWPWQKBJKY-VWPRMMSESA-N. The full InChI is InChI=1S/C34H43NO4/c1-5-6-22-29-31(37-24-27-18-12-8-13-19-27)32(38-25-28-20-14-9-15-21-28)30(23-26-16-10-7-11-17-26)35(29)33(36)39-34(2,3)4/h7-21,29-32H,5-6,22-25H2,1-4H3/t29-,30+,31-,32-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 529.72 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11082001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).