methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate

C17H25BrN2O2 — CID 120905444

IUPACmethyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cccc(Br)c1)CC1(C)CCNC1
InChIInChI=1S/C17H25BrN2O2/c1-17(7-8-19-12-17)13-20(9-6-16(21)22-2)11-14-4-3-5-15(18)10-14/h3-5,10,19H,6-9,11-13H2,1-2H3
InChIKeyAEVKFNBWKJWAFR-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.81
Rot. Bonds7

About methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate

methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate (PubChem CID 120905444) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate
PubChem CID120905444
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Namemethyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cccc(Br)c1)CC1(C)CCNC1
InChIInChI=1S/C17H25BrN2O2/c1-17(7-8-19-12-17)13-20(9-6-16(21)22-2)11-14-4-3-5-15(18)10-14/h3-5,10,19H,6-9,11-13H2,1-2H3
InChIKeyAEVKFNBWKJWAFR-UHFFFAOYSA-N
XLogP2.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate (CID 120905444) is methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate is COC(=O)CCN(Cc1cccc(Br)c1)CC1(C)CCNC1.
What is the InChIKey of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate?
The InChIKey is AEVKFNBWKJWAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-17(7-8-19-12-17)13-20(9-6-16(21)22-2)11-14-4-3-5-15(18)10-14/h3-5,10,19H,6-9,11-13H2,1-2H3.
What are the key properties of methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate?
methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate has a molecular weight of 369.30 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate is sourced from PubChem (CID 120905444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).