[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate

C19H23NO4 — CID 727111

IUPAC[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C19H23NO4/c21-18(20-14-7-2-1-3-8-14)16-10-4-5-11-17(16)19(22)24-13-15-9-6-12-23-15/h1-5,7-8,15-17H,6,9-13H2,(H,20,21)/t15-,16+,17+/m0/s1
InChIKeyCZCCSGOHGQOHTD-GVDBMIGSSA-N
MW329.40 g/mol
LogP2.93
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate

[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 727111) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID727111
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(Nc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C19H23NO4/c21-18(20-14-7-2-1-3-8-14)16-10-4-5-11-17(16)19(22)24-13-15-9-6-12-23-15/h1-5,7-8,15-17H,6,9-13H2,(H,20,21)/t15-,16+,17+/m0/s1
InChIKeyCZCCSGOHGQOHTD-GVDBMIGSSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 124757179
[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7068788
[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6919534
[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 42560871
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
N-phenyloxolane-2-carboxamide
CID 3453643
(1S,2S)-2-N-phenyl-1-N-prop-2-enylcyclohex-4-ene-1,2-dicarboxamide
CID 2054823
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
N-(oxolan-2-ylmethyl)-N'-phenyloxamide
CID 3114289
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 727111) is [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C(Nc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H]1CCCO1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is CZCCSGOHGQOHTD-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H23NO4/c21-18(20-14-7-2-1-3-8-14)16-10-4-5-11-17(16)19(22)24-13-15-9-6-12-23-15/h1-5,7-8,15-17H,6,9-13H2,(H,20,21)/t15-,16+,17+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate?
[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 727111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).