(4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one

C25H33FN2O4 — CID 70919276

IUPAC(4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC(C)(C)N1C[C@@H](C(=O)N2C(=O)OC[C@H]2CC2C=CC=CC2)[C@H](C2C=CC(O)=CC2F)C1
InChIInChI=1S/C25H33FN2O4/c1-25(2,3)27-13-20(19-10-9-18(29)12-22(19)26)21(14-27)23(30)28-17(15-32-24(28)31)11-16-7-5-4-6-8-16/h4-7,9-10,12,16-17,19-22,29H,8,11,13-15H2,1-3H3/t16?,17-,19?,20+,21-,22?/m1/s1
InChIKeyMVKRKKWHLSZMMZ-GSJLBCDKSA-N
MW444.55 g/mol
LogP4.17
Rot. Bonds4

About (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one

(4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 70919276) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID70919276
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name(4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC(C)(C)N1C[C@@H](C(=O)N2C(=O)OC[C@H]2CC2C=CC=CC2)[C@H](C2C=CC(O)=CC2F)C1
InChIInChI=1S/C25H33FN2O4/c1-25(2,3)27-13-20(19-10-9-18(29)12-22(19)26)21(14-27)23(30)28-17(15-32-24(28)31)11-16-7-5-4-6-8-16/h4-7,9-10,12,16-17,19-22,29H,8,11,13-15H2,1-3H3/t16?,17-,19?,20+,21-,22?/m1/s1
InChIKeyMVKRKKWHLSZMMZ-GSJLBCDKSA-N
XLogP4.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one (CID 70919276) is (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one is CC(C)(C)N1C[C@@H](C(=O)N2C(=O)OC[C@H]2CC2C=CC=CC2)[C@H](C2C=CC(O)=CC2F)C1.
What is the InChIKey of (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is MVKRKKWHLSZMMZ-GSJLBCDKSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-25(2,3)27-13-20(19-10-9-18(29)12-22(19)26)21(14-27)23(30)28-17(15-32-24(28)31)11-16-7-5-4-6-8-16/h4-7,9-10,12,16-17,19-22,29H,8,11,13-15H2,1-3H3/t16?,17-,19?,20+,21-,22?/m1/s1.
What are the key properties of (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one?
(4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 444.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3S,4R)-1-tert-butyl-4-(6-fluoro-4-hydroxycyclohexa-2,4-dien-1-yl)pyrrolidine-3-carbonyl]-4-(cyclohexa-2,4-dien-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 70919276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).