3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C21H28FNO4 — CID 134465985

IUPAC3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1cccc(C(C2CC2)C(F)C(=O)N2C(=O)OC(C)(C)C2C(C)C)c1
InChIInChI=1S/C21H28FNO4/c1-12(2)18-21(3,4)27-20(25)23(18)19(24)17(22)16(13-9-10-13)14-7-6-8-15(11-14)26-5/h6-8,11-13,16-18H,9-10H2,1-5H3
InChIKeyNKWRBJIUVSTVFO-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.31
Rot. Bonds6

About 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 134465985) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID134465985
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1cccc(C(C2CC2)C(F)C(=O)N2C(=O)OC(C)(C)C2C(C)C)c1
InChIInChI=1S/C21H28FNO4/c1-12(2)18-21(3,4)27-20(25)23(18)19(24)17(22)16(13-9-10-13)14-7-6-8-15(11-14)26-5/h6-8,11-13,16-18H,9-10H2,1-5H3
InChIKeyNKWRBJIUVSTVFO-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146351184
3-[(3S)-3-cyclopropyl-3-[3-[[4-(2,5-difluorophenyl)cyclohexyl]methoxy]phenyl]-2-fluoro-2-methylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146316706
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849564
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570
(2R)-1-[(2R)-2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 124591782
(2S)-1-[2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366290
2-cyclopropyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 103258095
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849567
2-cyclopropyl-1-(3-methoxyphenyl)propan-1-amine
CID 115785759
(2S,3S)-3-cyclopropyl-2-fluoro-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
CID 155516498

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 134465985) is 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is COc1cccc(C(C2CC2)C(F)C(=O)N2C(=O)OC(C)(C)C2C(C)C)c1.
What is the InChIKey of 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NKWRBJIUVSTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-12(2)18-21(3,4)27-20(25)23(18)19(24)17(22)16(13-9-10-13)14-7-6-8-15(11-14)26-5/h6-8,11-13,16-18H,9-10H2,1-5H3.
What are the key properties of 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 377.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134465985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).