methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate

C25H31NO3 — CID 5461310

IUPACmethyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
SMILESCCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H31NO3/c1-4-9-21-17-25(21,16-5-2)22(26-23(27)19-10-7-6-8-11-19)18-12-14-20(15-13-18)24(28)29-3/h6-8,10-15,21-22H,4-5,9,16-17H2,1-3H3,(H,26,27)/t21-,22+,25-/m1/s1
InChIKeyLFIYFXPKMKZBDY-OTNCWRBYSA-N
MW393.53 g/mol
LogP5.55
Rot. Bonds9

About methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate

methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate (PubChem CID 5461310) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
PubChem CID5461310
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namemethyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate
SMILESCCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H31NO3/c1-4-9-21-17-25(21,16-5-2)22(26-23(27)19-10-7-6-8-11-19)18-12-14-20(15-13-18)24(28)29-3/h6-8,10-15,21-22H,4-5,9,16-17H2,1-3H3,(H,26,27)/t21-,22+,25-/m1/s1
InChIKeyLFIYFXPKMKZBDY-OTNCWRBYSA-N
XLogP5.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate?
The IUPAC name of methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate (CID 5461310) is methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate?
The canonical SMILES for methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate is CCC[C@@H]1C[C@@]1(CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate?
The InChIKey is LFIYFXPKMKZBDY-OTNCWRBYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-4-9-21-17-25(21,16-5-2)22(26-23(27)19-10-7-6-8-11-19)18-12-14-20(15-13-18)24(28)29-3/h6-8,10-15,21-22H,4-5,9,16-17H2,1-3H3,(H,26,27)/t21-,22+,25-/m1/s1.
What are the key properties of methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate?
methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate has a molecular weight of 393.53 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(R)-benzamido-[(1R,2R)-1,2-dipropylcyclopropyl]methyl]benzoate is sourced from PubChem (CID 5461310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).