tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate

C21H29F2NO4 — CID 67458715

IUPACtert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CCCC[C@@H]1CC[C@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F2NO4/c1-21(2,3)28-20(26)24-15(7-5-6-8-19(25)27-4)10-12-18(24)14-9-11-16(22)17(23)13-14/h9,11,13,15,18H,5-8,10,12H2,1-4H3/t15-,18-/m1/s1
InChIKeyXIKVVSJXMFILAP-CRAIPNDOSA-N
MW397.46 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate

tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate (PubChem CID 67458715) has the molecular formula C21H29F2NO4 and a molecular weight of 397.46 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
PubChem CID67458715
Molecular FormulaC21H29F2NO4
Molecular Weight397.46 g/mol
Exact Mass397.21
IUPAC Nametert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CCCC[C@@H]1CC[C@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F2NO4/c1-21(2,3)28-20(26)24-15(7-5-6-8-19(25)27-4)10-12-18(24)14-9-11-16(22)17(23)13-14/h9,11,13,15,18H,5-8,10,12H2,1-4H3/t15-,18-/m1/s1
InChIKeyXIKVVSJXMFILAP-CRAIPNDOSA-N
XLogP5.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-1-(3,4-Difluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595758
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
Tert-butyl 4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 3575387
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
2-(((Tert-butoxy)carbonyl)(methyl)amino)-2-(4-fluorophenyl)acetic acid
CID 64146855
tert-butyl (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 11097458
tert-Butyl 2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 15189982
(R)-tert-butyl 2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
CID 66847700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate (CID 67458715) is tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate is COC(=O)CCCC[C@@H]1CC[C@H](c2ccc(F)c(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate?
The InChIKey is XIKVVSJXMFILAP-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H29F2NO4/c1-21(2,3)28-20(26)24-15(7-5-6-8-19(25)27-4)10-12-18(24)14-9-11-16(22)17(23)13-14/h9,11,13,15,18H,5-8,10,12H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-(3,4-difluorophenyl)-5-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67458715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).