cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C15H17NO5 — CID 7777788

IUPACcis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-8-5-11(8)15(18)21-9(2)14(17)16-10-3-4-12-13(6-10)20-7-19-12/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,16,17)/t8-,9+,11+/m1/s1
InChIKeyRBBRHMYCDMOEJM-YWVKMMECSA-N
MW291.30 g/mol
LogP1.94
Rot. Bonds4

About cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7777788) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7777788
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namecis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO5/c1-8-5-11(8)15(18)21-9(2)14(17)16-10-3-4-12-13(6-10)20-7-19-12/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,16,17)/t8-,9+,11+/m1/s1
InChIKeyRBBRHMYCDMOEJM-YWVKMMECSA-N
XLogP1.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
trans-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020497
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670

Frequently Asked Questions

What is the IUPAC name of cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 7777788) is cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is RBBRHMYCDMOEJM-YWVKMMECSA-N. The full InChI is InChI=1S/C15H17NO5/c1-8-5-11(8)15(18)21-9(2)14(17)16-10-3-4-12-13(6-10)20-7-19-12/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,16,17)/t8-,9+,11+/m1/s1.
What are the key properties of cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7777788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).