(2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol

C11H18N2O2S — CID 11139304

IUPAC(2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCCc1cccs1
InChIInChI=1S/C11H18N2O2S/c14-10-7-13-9(11(10)15)6-12-4-3-8-2-1-5-16-8/h1-2,5,9-15H,3-4,6-7H2/t9-,10+,11-/m1/s1
InChIKeyBNPBOKJPMAYPGZ-OUAUKWLOSA-N
MW242.34 g/mol
LogP-0.43
Rot. Bonds5

About (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol (PubChem CID 11139304) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol
PubChem CID11139304
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name(2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCCc1cccs1
InChIInChI=1S/C11H18N2O2S/c14-10-7-13-9(11(10)15)6-12-4-3-8-2-1-5-16-8/h1-2,5,9-15H,3-4,6-7H2/t9-,10+,11-/m1/s1
InChIKeyBNPBOKJPMAYPGZ-OUAUKWLOSA-N
XLogP-0.43
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-2-[(thiophen-2-ylmethylamino)methyl]pyrrolidine-3,4-diol
CID 10988011
N-(azetidin-3-ylmethyl)-2-thiophen-2-ylethanamine
CID 115207735
N-(bromomethyl)-2-thiophen-2-ylethanamine
CID 115262160
N-methyl-N'-(2-thiophen-2-ylethyl)methanediamine
CID 115227113
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
N-[2-(2-thiophen-2-ylethylamino)ethyl]cyclopropanecarboxamide
CID 115599497
(2R)-1-[4-[(2-thiophen-2-ylethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95299755
2-chloro-N-(2-thiophen-2-ylethyl)prop-2-en-1-amine
CID 60695451
N-(cyclopropylmethyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 61151130
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-thiophen-2-ylethanamine
CID 95303552
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
2-chloro-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 65024360

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol (CID 11139304) is (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol is O[C@H]1[C@@H](O)CN[C@@H]1CNCCc1cccs1.
What is the InChIKey of (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol?
The InChIKey is BNPBOKJPMAYPGZ-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H18N2O2S/c14-10-7-13-9(11(10)15)6-12-4-3-8-2-1-5-16-8/h1-2,5,9-15H,3-4,6-7H2/t9-,10+,11-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol has a molecular weight of 242.34 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(2-thiophen-2-ylethylamino)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 11139304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).