tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate

C17H21ClF2N2O3 — CID 148633367

IUPACtert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)CCc1cc(Cl)ccn1
InChIInChI=1S/C17H21ClF2N2O3/c1-16(2,3)25-15(24)22-10-17(19,20)9-13(22)14(23)5-4-12-8-11(18)6-7-21-12/h6-8,13H,4-5,9-10H2,1-3H3/t13-/m0/s1
InChIKeyNIOWUVYQJZUHTI-ZDUSSCGKSA-N
MW374.82 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 148633367) has the molecular formula C17H21ClF2N2O3 and a molecular weight of 374.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID148633367
Molecular FormulaC17H21ClF2N2O3
Molecular Weight374.82 g/mol
Exact Mass374.12
IUPAC Nametert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)CCc1cc(Cl)ccn1
InChIInChI=1S/C17H21ClF2N2O3/c1-16(2,3)25-15(24)22-10-17(19,20)9-13(22)14(23)5-4-12-8-11(18)6-7-21-12/h6-8,13H,4-5,9-10H2,1-3H3/t13-/m0/s1
InChIKeyNIOWUVYQJZUHTI-ZDUSSCGKSA-N
XLogP3.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 162263618
tert-butyl (2S)-4-fluoro-4-(fluoromethyl)-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate;(2S)-4-fluoro-4-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 161037887
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
tert-butyl (2S,4R)-2-[3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methanamine
CID 158790233
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 163321538
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134523336
tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
CID 173382245
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetate
CID 118627152

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 148633367) is tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)CCc1cc(Cl)ccn1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is NIOWUVYQJZUHTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClF2N2O3/c1-16(2,3)25-15(24)22-10-17(19,20)9-13(22)14(23)5-4-12-8-11(18)6-7-21-12/h6-8,13H,4-5,9-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-chloro-2-pyridinyl)propanoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 148633367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).