(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid

C18H21NO5 — CID 146545185

IUPAC(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
SMILESC=CC[C@H](C)[C@@H](CC(=O)O)C(=O)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-7-12(2)14(10-16(20)21)17(22)19-15(11-24-18(19)23)13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3,(H,20,21)/t12-,14+,15-/m0/s1
InChIKeyBNDOBZNTTPTVRJ-CFVMTHIKSA-N
MW331.37 g/mol
LogP3.01
Rot. Bonds7

About (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid

(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid (PubChem CID 146545185) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
PubChem CID146545185
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid
SMILESC=CC[C@H](C)[C@@H](CC(=O)O)C(=O)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-7-12(2)14(10-16(20)21)17(22)19-15(11-24-18(19)23)13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3,(H,20,21)/t12-,14+,15-/m0/s1
InChIKeyBNDOBZNTTPTVRJ-CFVMTHIKSA-N
XLogP3.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid?
The IUPAC name of (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid (CID 146545185) is (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid.
What is the SMILES notation for (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid?
The canonical SMILES for (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid is C=CC[C@H](C)[C@@H](CC(=O)O)C(=O)N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid?
The InChIKey is BNDOBZNTTPTVRJ-CFVMTHIKSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-7-12(2)14(10-16(20)21)17(22)19-15(11-24-18(19)23)13-8-5-4-6-9-13/h3-6,8-9,12,14-15H,1,7,10-11H2,2H3,(H,20,21)/t12-,14+,15-/m0/s1.
What are the key properties of (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid?
(3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]hept-6-enoic acid is sourced from PubChem (CID 146545185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).