tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate

C19H23ClFNO3 — CID 157399744

IUPACtert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(=O)CCc2cccc(Cl)c2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H23ClFNO3/c1-12-10-15(22(11-12)18(24)25-19(2,3)4)16(23)9-8-13-6-5-7-14(20)17(13)21/h5-7,15H,1,8-11H2,2-4H3/t15-/m0/s1
InChIKeyGIUIUZNVHIPQJA-HNNXBMFYSA-N
MW367.85 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 157399744) has the molecular formula C19H23ClFNO3 and a molecular weight of 367.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
PubChem CID157399744
Molecular FormulaC19H23ClFNO3
Molecular Weight367.85 g/mol
Exact Mass367.14
IUPAC Nametert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(=O)CCc2cccc(Cl)c2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H23ClFNO3/c1-12-10-15(22(11-12)18(24)25-19(2,3)4)16(23)9-8-13-6-5-7-14(20)17(13)21/h5-7,15H,1,8-11H2,2-4H3/t15-/m0/s1
InChIKeyGIUIUZNVHIPQJA-HNNXBMFYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl 4-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-3-(1H-indol-3-yl)-4-oxobutanoate
CID 158710732
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl 3-amino-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 166107604
tert-butyl (2S,3S,4S)-3-azido-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118241549
tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 166107806
tert-butyl (3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130322658
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate (CID 157399744) is tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@@H](C(=O)CCc2cccc(Cl)c2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is GIUIUZNVHIPQJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23ClFNO3/c1-12-10-15(22(11-12)18(24)25-19(2,3)4)16(23)9-8-13-6-5-7-14(20)17(13)21/h5-7,15H,1,8-11H2,2-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 367.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 157399744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).