tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate

C16H20ClF2N3O3 — CID 66832593

IUPACtert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCc1cc(Cl)ccn1
InChIInChI=1S/C16H20ClF2N3O3/c1-15(2,3)25-14(24)22-9-16(18,19)7-12(22)13(23)21-8-11-6-10(17)4-5-20-11/h4-6,12H,7-9H2,1-3H3,(H,21,23)
InChIKeyBPVGDVRTJDWUNC-UHFFFAOYSA-N
MW375.80 g/mol
LogP3.00
Rot. Bonds3

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

tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 66832593) has the molecular formula C16H20ClF2N3O3 and a molecular weight of 375.80 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID66832593
Molecular FormulaC16H20ClF2N3O3
Molecular Weight375.80 g/mol
Exact Mass375.12
IUPAC Nametert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCc1cc(Cl)ccn1
InChIInChI=1S/C16H20ClF2N3O3/c1-15(2,3)25-14(24)22-9-16(18,19)7-12(22)13(23)21-8-11-6-10(17)4-5-20-11/h4-6,12H,7-9H2,1-3H3,(H,21,23)
InChIKeyBPVGDVRTJDWUNC-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 66832593) is tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)NCc1cc(Cl)ccn1.
What is the InChIKey of tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is BPVGDVRTJDWUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N3O3/c1-15(2,3)25-14(24)22-9-16(18,19)7-12(22)13(23)21-8-11-6-10(17)4-5-20-11/h4-6,12H,7-9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 375.80 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-2-pyridinyl)methylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66832593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).