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

C16H17Cl2NO5 — CID 7864017

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17Cl2NO5/c1-9(24-14(21)15(2)7-16(15,17)18)13(20)19-6-10-3-4-11-12(5-10)23-8-22-11/h3-5,9H,6-8H2,1-2H3,(H,19,20)/t9-,15-/m0/s1
InChIKeyFWNKFEQJHVXFQO-VFZGTOFNSA-N
MW374.22 g/mol
LogP2.55
Rot. Bonds5

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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7864017) has the molecular formula C16H17Cl2NO5 and a molecular weight of 374.22 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7864017
Molecular FormulaC16H17Cl2NO5
Molecular Weight374.22 g/mol
Exact Mass373.05
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17Cl2NO5/c1-9(24-14(21)15(2)7-16(15,17)18)13(20)19-6-10-3-4-11-12(5-10)23-8-22-11/h3-5,9H,6-8H2,1-2H3,(H,19,20)/t9-,15-/m0/s1
InChIKeyFWNKFEQJHVXFQO-VFZGTOFNSA-N
XLogP2.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(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] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(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
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
[(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)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7864017) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@]1(C)CC1(Cl)Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is FWNKFEQJHVXFQO-VFZGTOFNSA-N. The full InChI is InChI=1S/C16H17Cl2NO5/c1-9(24-14(21)15(2)7-16(15,17)18)13(20)19-6-10-3-4-11-12(5-10)23-8-22-11/h3-5,9H,6-8H2,1-2H3,(H,19,20)/t9-,15-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 374.22 g/mol, XLogP of 2.55, 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)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7864017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).