methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate

C15H17NO4 — CID 134979941

IUPACmethyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)Oc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3,(H,16,18)/t12-,13+/m1/s1
InChIKeyHBHWFXTZCJWRPR-OLZOCXBDSA-N
MW275.30 g/mol
LogP2.28
Rot. Bonds3

About methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate

methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 134979941) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
PubChem CID134979941
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)Oc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3,(H,16,18)/t12-,13+/m1/s1
InChIKeyHBHWFXTZCJWRPR-OLZOCXBDSA-N
XLogP2.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.28
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 (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate (CID 134979941) is methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC=C[C@@H]1NC(=O)Oc1ccccc1.
What is the InChIKey of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is HBHWFXTZCJWRPR-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(17)12-9-5-6-10-13(12)16-15(18)20-11-7-3-2-4-8-11/h2-4,6-8,10,12-13H,5,9H2,1H3,(H,16,18)/t12-,13+/m1/s1.
What are the key properties of methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2-(phenoxycarbonylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134979941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).