tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C15H19ClFN3O3 — CID 118322623

IUPACtert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Cl)n1
InChIInChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)/t9-,10+/m1/s1
InChIKeySGHSNVRPQHBVFA-ZJUUUORDSA-N
MW343.79 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118322623) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118322623
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Nametert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Cl)n1
InChIInChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)/t9-,10+/m1/s1
InChIKeySGHSNVRPQHBVFA-ZJUUUORDSA-N
XLogP3.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate
CID 20624363
tert-butyl (2S)-2-[(6-amino-3-phenyldiazenyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 178315671
(2S,4R)-1-tert-Butyl 2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322415
(2S)-1-(3-chloro-2-pyridinyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 97821329
tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 57937062
(2S)-N-(6-fluoro-2-pyridinyl)pyrrolidine-2-carboxamide
CID 58763330
tert-butyl N-[1-[(5-chloropyridin-2-yl)amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
CID 58967430
tert-butyl (2S)-2-[[5-(trifluoromethyl)pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67774665
Tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 67774667
(2S)-1-(4-chlorophenyl)-N-[6-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 67953289
tert-butyl N-[2-[(5-chloro-2-pyridinyl)amino]ethyl]-N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 69352927
Tert-butyl 2-[[6-(trifluoromethyl)pyridin-2-yl]carbamoyl]piperidine-1-carboxylate
CID 70865337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118322623) is tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(Cl)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is SGHSNVRPQHBVFA-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-15(2,3)23-14(22)20-8-9(17)7-10(20)13(21)19-12-6-4-5-11(16)18-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,19,21)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 343.79 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118322623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).