[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C19H22BrNO4 — CID 7068788

IUPAC[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(OC[C@@H]1CCCO1)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO4/c20-13-7-9-14(10-8-13)21-18(22)16-5-1-2-6-17(16)19(23)25-12-15-4-3-11-24-15/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,22)/t15-,16+,17-/m0/s1
InChIKeyVWJCKJXYRBQCHE-BBWFWOEESA-N
MW408.29 g/mol
LogP3.69
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7068788) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7068788
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C(OC[C@@H]1CCCO1)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO4/c20-13-7-9-14(10-8-13)21-18(22)16-5-1-2-6-17(16)19(23)25-12-15-4-3-11-24-15/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,22)/t15-,16+,17-/m0/s1
InChIKeyVWJCKJXYRBQCHE-BBWFWOEESA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.69
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-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6919534
[(2S)-oxolan-2-yl]methyl (1R,6R)-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 727111
[(2R)-oxolan-2-yl]methyl (1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 42560871
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700
molecular hydrogen;oxolan-2-ylmethyl N-phenylcarbamate
CID 143703074
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N-[2-(4-bromoanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 47309395
2-(4-bromophenyl)-N-[4-(oxolan-2-ylmethylamino)phenyl]acetamide
CID 112981222

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7068788) is [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C(OC[C@@H]1CCCO1)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VWJCKJXYRBQCHE-BBWFWOEESA-N. The full InChI is InChI=1S/C19H22BrNO4/c20-13-7-9-14(10-8-13)21-18(22)16-5-1-2-6-17(16)19(23)25-12-15-4-3-11-24-15/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,22)/t15-,16+,17-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
[(2S)-oxolan-2-yl]methyl (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 3.69, 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 (1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7068788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).