methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate

C15H20BrNO3S — CID 79835990

IUPACmethyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C15H20BrNO3S/c1-20-15(19)12-6-2-3-10-17(12)14(18)7-4-5-11-8-9-13(16)21-11/h8-9,12H,2-7,10H2,1H3/t12-/m1/s1
InChIKeyLHQVVGFZWAOWOU-GFCCVEGCSA-N
MW374.30 g/mol
LogP3.39
Rot. Bonds5

About methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate

methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate (PubChem CID 79835990) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
PubChem CID79835990
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Namemethyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)CCCc1ccc(Br)s1
InChIInChI=1S/C15H20BrNO3S/c1-20-15(19)12-6-2-3-10-17(12)14(18)7-4-5-11-8-9-13(16)21-11/h8-9,12H,2-7,10H2,1H3/t12-/m1/s1
InChIKeyLHQVVGFZWAOWOU-GFCCVEGCSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride
CID 119437402
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
methyl 1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylate
CID 78991759
(2R,4R)-1-[4-(5-bromothiophen-2-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000683
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
methyl 1-(5-aminohexanoyl)piperidine-2-carboxylate
CID 82851617
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
1-[2-(aminomethyl)piperidin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one;hydrochloride
CID 119469364
methyl (2R)-1-[2-(5-bromo-2-pyridinyl)acetyl]piperidine-2-carboxylate
CID 166391031

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate (CID 79835990) is methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1C(=O)CCCc1ccc(Br)s1.
What is the InChIKey of methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate?
The InChIKey is LHQVVGFZWAOWOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-20-15(19)12-6-2-3-10-17(12)14(18)7-4-5-11-8-9-13(16)21-11/h8-9,12H,2-7,10H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate?
methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate has a molecular weight of 374.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 79835990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).