[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate

C18H21NO5 — CID 7932367

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CC=CCC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5/c1-12(24-18(21)14-5-3-2-4-6-14)17(20)19-10-13-7-8-15-16(9-13)23-11-22-15/h2-3,7-9,12,14H,4-6,10-11H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyPEJPEKUIDLKMIC-GXTWGEPZSA-N
MW331.37 g/mol
LogP2.32
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932367) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932367
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CC=CCC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5/c1-12(24-18(21)14-5-3-2-4-6-14)17(20)19-10-13-7-8-15-16(9-13)23-11-22-15/h2-3,7-9,12,14H,4-6,10-11H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyPEJPEKUIDLKMIC-GXTWGEPZSA-N
XLogP2.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928538
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
2-O-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569559
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864017
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932367) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate is C[C@H](OC(=O)[C@@H]1CC=CCC1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is PEJPEKUIDLKMIC-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12(24-18(21)14-5-3-2-4-6-14)17(20)19-10-13-7-8-15-16(9-13)23-11-22-15/h2-3,7-9,12,14H,4-6,10-11H2,1H3,(H,19,20)/t12-,14+/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).