[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

C16H18N2O2S — CID 72902697

IUPAC[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccsc3)C[C@@H]2N)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-13-4-2-11(3-5-13)14-8-18(9-15(14)17)16(19)12-6-7-21-10-12/h2-7,10,14-15H,8-9,17H2,1H3/t14-,15+/m1/s1
InChIKeyHMVVONVGECTTFM-CABCVRRESA-N
MW302.40 g/mol
LogP2.32
Rot. Bonds3

About [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 72902697) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID72902697
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccsc3)C[C@@H]2N)cc1
InChIInChI=1S/C16H18N2O2S/c1-20-13-4-2-11(3-5-13)14-8-18(9-15(14)17)16(19)12-6-7-21-10-12/h2-7,10,14-15H,8-9,17H2,1H3/t14-,15+/m1/s1
InChIKeyHMVVONVGECTTFM-CABCVRRESA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 110109712
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 72932794
1-[3-(4-methoxyphenyl)-4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 110109440
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
1-[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 156606635
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
CID 120750309
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42862684
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972
N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70732368
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]methanone
CID 166342227

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 72902697) is [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is COc1ccc([C@H]2CN(C(=O)c3ccsc3)C[C@@H]2N)cc1.
What is the InChIKey of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is HMVVONVGECTTFM-CABCVRRESA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-13-4-2-11(3-5-13)14-8-18(9-15(14)17)16(19)12-6-7-21-10-12/h2-7,10,14-15H,8-9,17H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 302.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 72902697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).