tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate

C34H45F2N3O7 — CID 70336406

IUPACtert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CN(C(=O)OCc3ccccc3)C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H45F2N3O7/c1-5-6-12-44-27-17-29(39(20-27)33(43)46-34(2,3)4)30(40)28(15-23-13-25(35)16-26(36)14-23)37-31(41)24-18-38(19-24)32(42)45-21-22-10-8-7-9-11-22/h7-11,13-14,16,24,27-30,40H,5-6,12,15,17-21H2,1-4H3,(H,37,41)/t27-,28+,29-,30+/m1/s1
InChIKeyKSVORVOTZOAIQN-ATIZSFMBSA-N
MW645.74 g/mol
LogP4.82
Rot. Bonds12

About tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate (PubChem CID 70336406) has the molecular formula C34H45F2N3O7 and a molecular weight of 645.74 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate
PubChem CID70336406
Molecular FormulaC34H45F2N3O7
Molecular Weight645.74 g/mol
Exact Mass645.32
IUPAC Nametert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CN(C(=O)OCc3ccccc3)C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C34H45F2N3O7/c1-5-6-12-44-27-17-29(39(20-27)33(43)46-34(2,3)4)30(40)28(15-23-13-25(35)16-26(36)14-23)37-31(41)24-18-38(19-24)32(42)45-21-22-10-8-7-9-11-22/h7-11,13-14,16,24,27-30,40H,5-6,12,15,17-21H2,1-4H3,(H,37,41)/t27-,28+,29-,30+/m1/s1
InChIKeyKSVORVOTZOAIQN-ATIZSFMBSA-N
XLogP4.82
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.74
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
tert-butyl 5-[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-hydroxypropyl]-2-ethoxymorpholine-4-carboxylate
CID 68558817
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
tert-butyl (2R,4R)-2-[(1S,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-3-oxopropyl]-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 67316359
N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 70337628
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 59009390
tert-butyl (2R,5R)-2-(cyclohexyloxymethyl)-5-[(1S,2S)-3-(3,5-difluorophenyl)-2-[[(E)-4-(dipropylamino)-2-methyl-4-oxobut-2-enoyl]amino]-1-hydroxypropyl]morpholine-4-carboxylate
CID 58972249
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate (CID 70336406) is tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate is CCCCO[C@@H]1C[C@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CN(C(=O)OCc3ccccc3)C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate?
The InChIKey is KSVORVOTZOAIQN-ATIZSFMBSA-N. The full InChI is InChI=1S/C34H45F2N3O7/c1-5-6-12-44-27-17-29(39(20-27)33(43)46-34(2,3)4)30(40)28(15-23-13-25(35)16-26(36)14-23)37-31(41)24-18-38(19-24)32(42)45-21-22-10-8-7-9-11-22/h7-11,13-14,16,24,27-30,40H,5-6,12,15,17-21H2,1-4H3,(H,37,41)/t27-,28+,29-,30+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate has a molecular weight of 645.74 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-butoxy-2-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(1-phenylmethoxycarbonylazetidine-3-carbonyl)amino]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70336406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).