(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

C21H26N2O5 — CID 15051983

IUPAC(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@H](C(=O)Nc2ccc(CN3OCC(C)(C)C3=O)cc2)C1
InChIInChI=1S/C21H26N2O5/c1-13-4-9-16(19(25)26)17(10-13)18(24)22-15-7-5-14(6-8-15)11-23-20(27)21(2,3)12-28-23/h4-8,16-17H,9-12H2,1-3H3,(H,22,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyLUPOHKGZGXOUTR-DLBZAZTESA-N
MW386.45 g/mol
LogP2.98
Rot. Bonds5

About (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 15051983) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID15051983
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@H](C(=O)Nc2ccc(CN3OCC(C)(C)C3=O)cc2)C1
InChIInChI=1S/C21H26N2O5/c1-13-4-9-16(19(25)26)17(10-13)18(24)22-15-7-5-14(6-8-15)11-23-20(27)21(2,3)12-28-23/h4-8,16-17H,9-12H2,1-3H3,(H,22,24)(H,25,26)/t16-,17+/m0/s1
InChIKeyLUPOHKGZGXOUTR-DLBZAZTESA-N
XLogP2.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

N-[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]acetamide
CID 134094953
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7349040
(1S,6R)-6-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-methylcyclohex-3-ene-1-carboxylic acid
CID 7045611
4-methyl-6-(4-nitrophenyl)-N-phenylcyclohex-3-ene-1-carboxamide
CID 3514195
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3561187
(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
2-[(4-ethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54918615
(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1311027

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 15051983) is (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CC[C@H](C(=O)O)[C@H](C(=O)Nc2ccc(CN3OCC(C)(C)C3=O)cc2)C1.
What is the InChIKey of (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is LUPOHKGZGXOUTR-DLBZAZTESA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-4-9-16(19(25)26)17(10-13)18(24)22-15-7-5-14(6-8-15)11-23-20(27)21(2,3)12-28-23/h4-8,16-17H,9-12H2,1-3H3,(H,22,24)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 15051983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).