tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C16H20ClF2N3O3 — CID 122490113

IUPACtert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)ncc1F
InChIInChI=1S/C16H20ClF2N3O3/c1-16(2,3)25-15(24)22-8-10(18)5-12(22)14(23)21-6-9-4-13(17)20-7-11(9)19/h4,7,10,12H,5-6,8H2,1-3H3,(H,21,23)/t10-,12+/m1/s1
InChIKeyRPONUYMQAQKELK-PWSUYJOCSA-N
MW375.80 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 122490113) has the molecular formula C16H20ClF2N3O3 and a molecular weight of 375.80 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID122490113
Molecular FormulaC16H20ClF2N3O3
Molecular Weight375.80 g/mol
Exact Mass375.12
IUPAC Nametert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)ncc1F
InChIInChI=1S/C16H20ClF2N3O3/c1-16(2,3)25-15(24)22-8-10(18)5-12(22)14(23)21-6-9-4-13(17)20-7-11(9)19/h4,7,10,12H,5-6,8H2,1-3H3,(H,21,23)/t10-,12+/m1/s1
InChIKeyRPONUYMQAQKELK-PWSUYJOCSA-N
XLogP2.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.80
LogP ≤ 52.84
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

(S)-tert-butyl 2-((S)-2-((pyridin-4-ylmethyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 50944130
1-(2-chloro-4-fluorobenzyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)prolinamide
CID 22429065
formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-pyridylmethyl)pyrrolidine-2-carboxamide
CID 25241634
tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 53554668
(S)-N-methyl-N-(pyridin-4-ylmethyl)-1-((S)-pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide hydrochloride
CID 53300569
ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 53361883
1-[(2-chlorophenyl)methyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 4062435
(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 75411368
methyl {[(2S,4S)-4-fluoro-1-(pyridin-4-ylacetyl)pyrrolidin-2-yl]methyl}carbamate
CID 70709930
tert-butyl N-[[(3R)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96031458
(3S)-3-[(3-chloro-4-pyridinyl)methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97584471
(4S)-1-(2-chlorobenzyl)-4-[(2-fluorobenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide
CID 118755285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 122490113) is tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)ncc1F.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is RPONUYMQAQKELK-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20ClF2N3O3/c1-16(2,3)25-15(24)22-8-10(18)5-12(22)14(23)21-6-9-4-13(17)20-7-11(9)19/h4,7,10,12H,5-6,8H2,1-3H3,(H,21,23)/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 375.80 g/mol, XLogP of 2.84, 3 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-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 122490113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).