(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one

C20H21ClFNO2 — CID 58626767

IUPAC(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one
SMILESCC(C)(C)[C@H]1COC(=O)C1c1ccc(Cc2cccc(Cl)c2F)cn1
InChIInChI=1S/C20H21ClFNO2/c1-20(2,3)14-11-25-19(24)17(14)16-8-7-12(10-23-16)9-13-5-4-6-15(21)18(13)22/h4-8,10,14,17H,9,11H2,1-3H3/t14-,17?/m0/s1
InChIKeyRGLPKULWOMONCL-MBIQTGHCSA-N
MW361.84 g/mol
LogP4.77
Rot. Bonds3

About (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one

(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one (PubChem CID 58626767) has the molecular formula C20H21ClFNO2 and a molecular weight of 361.84 g/mol. Its IUPAC name is (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one
PubChem CID58626767
Molecular FormulaC20H21ClFNO2
Molecular Weight361.84 g/mol
Exact Mass361.12
IUPAC Name(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one
SMILESCC(C)(C)[C@H]1COC(=O)C1c1ccc(Cc2cccc(Cl)c2F)cn1
InChIInChI=1S/C20H21ClFNO2/c1-20(2,3)14-11-25-19(24)17(14)16-8-7-12(10-23-16)9-13-5-4-6-15(21)18(13)22/h4-8,10,14,17H,9,11H2,1-3H3/t14-,17?/m0/s1
InChIKeyRGLPKULWOMONCL-MBIQTGHCSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Chloro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 9931987
(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(3-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59110442
(3R,3aS,4S,5R,6S,7aR)-4-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-ethyl-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 59110475
(Z)-3-(3-chloro-2-methyl-anilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridyl]acrylic acid methyl ester
CID 91896577
(1R,3aR,4aR,8aR,9S,9aS)-9-[(E)-2-[5-(3-chlorophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 44418855
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-6,8-difluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432772
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-6-fluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432773
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-8-fluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432775
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-7-fluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432779
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-7,8-difluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432783
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-5-fluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432786
(3aR,4R,9aS,E)-8-chloro-4-(2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432795

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one?
The IUPAC name of (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one (CID 58626767) is (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one?
The canonical SMILES for (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one is CC(C)(C)[C@H]1COC(=O)C1c1ccc(Cc2cccc(Cl)c2F)cn1.
What is the InChIKey of (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one?
The InChIKey is RGLPKULWOMONCL-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H21ClFNO2/c1-20(2,3)14-11-25-19(24)17(14)16-8-7-12(10-23-16)9-13-5-4-6-15(21)18(13)22/h4-8,10,14,17H,9,11H2,1-3H3/t14-,17?/m0/s1.
What are the key properties of (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one?
(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one has a molecular weight of 361.84 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one is sourced from PubChem (CID 58626767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).