(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide

C12H16BrN3O2S — CID 94049302

IUPAC(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrN3O2S/c13-10-2-1-9(19-10)3-5-15-12(18)16-6-4-8(7-16)11(14)17/h1-2,8H,3-7H2,(H2,14,17)(H,15,18)/t8-/m1/s1
InChIKeyKJMKWQRKCDZUSC-MRVPVSSYSA-N
MW346.25 g/mol
LogP1.57
Rot. Bonds4

About (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide

(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide (PubChem CID 94049302) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
PubChem CID94049302
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrN3O2S/c13-10-2-1-9(19-10)3-5-15-12(18)16-6-4-8(7-16)11(14)17/h1-2,8H,3-7H2,(H2,14,17)(H,15,18)/t8-/m1/s1
InChIKeyKJMKWQRKCDZUSC-MRVPVSSYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-N-[2-(5-bromothiophen-2-yl)ethyl]piperidine-4-carboxamide
CID 18154851
N-[2-(5-bromothiophen-2-yl)ethyl]piperazine-1-carboxamide
CID 115171594
2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106040822
ethyl 1-[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154985
N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 115150875
4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103808336
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]cyclopentane-1-carboxamide
CID 113266074
4-[2-(5-bromothiophen-2-yl)ethylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 103912761
(3S)-1-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1,3-dicarboxamide
CID 94109320
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 106040369

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide (CID 94049302) is (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide is NC(=O)[C@@H]1CCN(C(=O)NCCc2ccc(Br)s2)C1.
What is the InChIKey of (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide?
The InChIKey is KJMKWQRKCDZUSC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c13-10-2-1-9(19-10)3-5-15-12(18)16-6-4-8(7-16)11(14)17/h1-2,8H,3-7H2,(H2,14,17)(H,15,18)/t8-/m1/s1.
What are the key properties of (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide?
(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide has a molecular weight of 346.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 94049302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).