(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid

C31H30N2O6 — CID 122636280

IUPAC(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1CN1C(=O)OC[C@@H]1Cc1ccccc1.O=C(O)O
InChIInChI=1S/C30H28N2O3.CH2O3/c1-20-28(18-32-27(19-34-30(32)33)17-21-5-3-2-4-6-21)29(35-31-20)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22;2-1(3)4/h2-6,9-16,22,27H,7-8,17-19H2,1H3;(H2,2,3,4)/t27-;/m0./s1
InChIKeyVSQQXVJAXFHQTO-YCBFMBTMSA-N
MW526.59 g/mol
LogP6.98
Rot. Bonds7

About (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid

(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid (PubChem CID 122636280) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid
PubChem CID122636280
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1CN1C(=O)OC[C@@H]1Cc1ccccc1.O=C(O)O
InChIInChI=1S/C30H28N2O3.CH2O3/c1-20-28(18-32-27(19-34-30(32)33)17-21-5-3-2-4-6-21)29(35-31-20)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22;2-1(3)4/h2-6,9-16,22,27H,7-8,17-19H2,1H3;(H2,2,3,4)/t27-;/m0./s1
InChIKeyVSQQXVJAXFHQTO-YCBFMBTMSA-N
XLogP6.98
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid?
The IUPAC name of (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid (CID 122636280) is (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid.
What is the SMILES notation for (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid?
The canonical SMILES for (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid is Cc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1CN1C(=O)OC[C@@H]1Cc1ccccc1.O=C(O)O.
What is the InChIKey of (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid?
The InChIKey is VSQQXVJAXFHQTO-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H28N2O3.CH2O3/c1-20-28(18-32-27(19-34-30(32)33)17-21-5-3-2-4-6-21)29(35-31-20)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22;2-1(3)4/h2-6,9-16,22,27H,7-8,17-19H2,1H3;(H2,2,3,4)/t27-;/m0./s1.
What are the key properties of (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid?
(4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid has a molecular weight of 526.59 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[[5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-oxazolidin-2-one;carbonic acid is sourced from PubChem (CID 122636280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).