(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C11H15BrN2O2S — CID 124677512

IUPAC(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C11H15BrN2O2S/c12-10-2-1-8(17-10)3-4-13-11(16)9-5-7(15)6-14-9/h1-2,7,9,14-15H,3-6H2,(H,13,16)/t7-,9-/m0/s1
InChIKeyOGRBSFNZXSUSKX-CBAPKCEASA-N
MW319.22 g/mol
LogP0.89
Rot. Bonds4

About (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 124677512) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID124677512
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C11H15BrN2O2S/c12-10-2-1-8(17-10)3-4-13-11(16)9-5-7(15)6-14-9/h1-2,7,9,14-15H,3-6H2,(H,13,16)/t7-,9-/m0/s1
InChIKeyOGRBSFNZXSUSKX-CBAPKCEASA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 115150875
N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119699604
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]cyclopentane-1-carboxamide
CID 113266074
(2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125153528
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120779
(2R,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125148120
3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106032628
N-[2-(3-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43566272
(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103808336

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 124677512) is (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCCc1ccc(Br)s1)[C@@H]1C[C@H](O)CN1.
What is the InChIKey of (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is OGRBSFNZXSUSKX-CBAPKCEASA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-10-2-1-8(17-10)3-4-13-11(16)9-5-7(15)6-14-9/h1-2,7,9,14-15H,3-6H2,(H,13,16)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 124677512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).