tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate

C31H34ClN3O2 — CID 59272197

IUPACtert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CN(Cc2cccc(C#N)c2)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H34ClN3O2/c1-31(2,3)37-30(36)35-20-26(17-23-8-5-4-6-9-23)27(22-35)21-34(29-14-12-28(32)13-15-29)19-25-11-7-10-24(16-25)18-33/h4-16,26-27H,17,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyHKBSLRFHJITLPY-SVBPBHIXSA-N
MW516.09 g/mol
LogP6.94
Rot. Bonds7

About tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59272197) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate
PubChem CID59272197
Molecular FormulaC31H34ClN3O2
Molecular Weight516.09 g/mol
Exact Mass515.23
IUPAC Nametert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CN(Cc2cccc(C#N)c2)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C31H34ClN3O2/c1-31(2,3)37-30(36)35-20-26(17-23-8-5-4-6-9-23)27(22-35)21-34(29-14-12-28(32)13-15-29)19-25-11-7-10-24(16-25)18-33/h4-16,26-27H,17,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyHKBSLRFHJITLPY-SVBPBHIXSA-N
XLogP6.94
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate (CID 59272197) is tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CN(Cc2cccc(C#N)c2)c2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HKBSLRFHJITLPY-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c1-31(2,3)37-30(36)35-20-26(17-23-8-5-4-6-9-23)27(22-35)21-34(29-14-12-28(32)13-15-29)19-25-11-7-10-24(16-25)18-33/h4-16,26-27H,17,19-22H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 516.09 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-benzyl-4-[[4-chloro-N-[(3-cyanophenyl)methyl]anilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59272197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).