tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate

C24H34ClFN2O4 — CID 162768774

IUPACtert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate
SMILESC=CCCCCCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H34ClFN2O4/c1-5-6-7-8-9-15-31-19-13-14-28(23(30)32-24(2,3)4)21(19)22(29)27-16-17-11-10-12-18(25)20(17)26/h5,10-12,19,21H,1,6-9,13-16H2,2-4H3,(H,27,29)/t19-,21+/m1/s1
InChIKeyYXTHNBCSVNQXLV-CTNGQTDRSA-N
MW469.00 g/mol
LogP5.24
Rot. Bonds10

About tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate

tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate (PubChem CID 162768774) has the molecular formula C24H34ClFN2O4 and a molecular weight of 469.00 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate
PubChem CID162768774
Molecular FormulaC24H34ClFN2O4
Molecular Weight469.00 g/mol
Exact Mass468.22
IUPAC Nametert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate
SMILESC=CCCCCCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C24H34ClFN2O4/c1-5-6-7-8-9-15-31-19-13-14-28(23(30)32-24(2,3)4)21(19)22(29)27-16-17-11-10-12-18(25)20(17)26/h5,10-12,19,21H,1,6-9,13-16H2,2-4H3,(H,27,29)/t19-,21+/m1/s1
InChIKeyYXTHNBCSVNQXLV-CTNGQTDRSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118241549
tert-butyl (2R,3R,4R)-4-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 86673849
tert-butyl (2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86673839
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
tert-butyl N-[(1R,2R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]cyclopentyl]carbamate
CID 139576411
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
(2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylic acid
CID 141341408
N-[(3-chloro-2-fluorophenyl)methyl]-2-(cyclobutylmethylamino)acetamide
CID 130299685

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate (CID 162768774) is tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate is C=CCCCCCO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate?
The InChIKey is YXTHNBCSVNQXLV-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H34ClFN2O4/c1-5-6-7-8-9-15-31-19-13-14-28(23(30)32-24(2,3)4)21(19)22(29)27-16-17-11-10-12-18(25)20(17)26/h5,10-12,19,21H,1,6-9,13-16H2,2-4H3,(H,27,29)/t19-,21+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate has a molecular weight of 469.00 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hept-6-enoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 162768774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).