tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate

C47H45N3O4P2 — CID 101213259

IUPACtert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C47H45N3O4P2/c1-47(2,3)54-46(53)50-32-40(48-44(51)38-28-16-18-30-42(38)55(34-20-8-4-9-21-34)35-22-10-5-11-23-35)41(33-50)49-45(52)39-29-17-19-31-43(39)56(36-24-12-6-13-25-36)37-26-14-7-15-27-37/h4-31,40-41H,32-33H2,1-3H3,(H,48,51)(H,49,52)/t40-,41-/m1/s1
InChIKeyHINDZRDNNYTJNV-GYOJGHLZSA-N
MW777.84 g/mol
LogP6.35
Rot. Bonds10

About tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 101213259) has the molecular formula C47H45N3O4P2 and a molecular weight of 777.84 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID101213259
Molecular FormulaC47H45N3O4P2
Molecular Weight777.84 g/mol
Exact Mass777.29
IUPAC Nametert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C47H45N3O4P2/c1-47(2,3)54-46(53)50-32-40(48-44(51)38-28-16-18-30-42(38)55(34-20-8-4-9-21-34)35-22-10-5-11-23-35)41(33-50)49-45(52)39-29-17-19-31-43(39)56(36-24-12-6-13-25-36)37-26-14-7-15-27-37/h4-31,40-41H,32-33H2,1-3H3,(H,48,51)(H,49,52)/t40-,41-/m1/s1
InChIKeyHINDZRDNNYTJNV-GYOJGHLZSA-N
XLogP6.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-3-(isoquinoline-3-carbonylamino)-4-phenylpyrrolidine-1-carboxylate
CID 158900770
tert-butyl (3S,4R)-3-[(2-cyclopropylfuran-3-carbonyl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 126842021
tert-butyl (3R,4S)-3-benzoyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 177169061
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl (3S,4R)-3-(1,2-oxazol-3-ylmethylamino)-4-phenylpyrrolidine-1-carboxylate
CID 122141699
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate (CID 101213259) is tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is HINDZRDNNYTJNV-GYOJGHLZSA-N. The full InChI is InChI=1S/C47H45N3O4P2/c1-47(2,3)54-46(53)50-32-40(48-44(51)38-28-16-18-30-42(38)55(34-20-8-4-9-21-34)35-22-10-5-11-23-35)41(33-50)49-45(52)39-29-17-19-31-43(39)56(36-24-12-6-13-25-36)37-26-14-7-15-27-37/h4-31,40-41H,32-33H2,1-3H3,(H,48,51)(H,49,52)/t40-,41-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 777.84 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101213259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).