methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate

C16H19NO4 — CID 11392118

IUPACmethyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-20-15(18)13-9-5-6-10-14(13)17-16(19)21-11-12-7-3-2-4-8-12/h2-8,13-14H,9-11H2,1H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyOPRIUZGIQNQKGL-UONOGXRCSA-N
MW289.33 g/mol
LogP2.42
Rot. Bonds4

About methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 11392118) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
PubChem CID11392118
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-20-15(18)13-9-5-6-10-14(13)17-16(19)21-11-12-7-3-2-4-8-12/h2-8,13-14H,9-11H2,1H3,(H,17,19)/t13-,14+/m0/s1
InChIKeyOPRIUZGIQNQKGL-UONOGXRCSA-N
XLogP2.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.42
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 methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate (CID 11392118) is methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is OPRIUZGIQNQKGL-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-15(18)13-9-5-6-10-14(13)17-16(19)21-11-12-7-3-2-4-8-12/h2-8,13-14H,9-11H2,1H3,(H,17,19)/t13-,14+/m0/s1.
What are the key properties of methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11392118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).