[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone

C17H24N2OS — CID 120745667

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
SMILESNC[C@@H]1CN(C(=O)C2CCSCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2OS/c18-10-15-11-19(17(20)14-6-8-21-9-7-14)12-16(15)13-4-2-1-3-5-13/h1-5,14-16H,6-12,18H2/t15-,16+/m1/s1
InChIKeyOKVJGLIOFJMJEP-CVEARBPZSA-N
MW304.46 g/mol
LogP2.33
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone (PubChem CID 120745667) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
PubChem CID120745667
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
SMILESNC[C@@H]1CN(C(=O)C2CCSCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2OS/c18-10-15-11-19(17(20)14-6-8-21-9-7-14)12-16(15)13-4-2-1-3-5-13/h1-5,14-16H,6-12,18H2/t15-,16+/m1/s1
InChIKeyOKVJGLIOFJMJEP-CVEARBPZSA-N
XLogP2.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone;dihydrochloride
CID 120742855
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone;hydrochloride
CID 120744823
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120745684
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 120741957
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpiperidin-2-one;hydrochloride
CID 120742550
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-tricyclo[3.2.1.02,4]octanyl)methanone;hydrochloride
CID 120743423
(4R)-4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1,3-thiazolidin-2-one;hydrochloride
CID 120745296
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone (CID 120745667) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone is NC[C@@H]1CN(C(=O)C2CCSCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The InChIKey is OKVJGLIOFJMJEP-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N2OS/c18-10-15-11-19(17(20)14-6-8-21-9-7-14)12-16(15)13-4-2-1-3-5-13/h1-5,14-16H,6-12,18H2/t15-,16+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone has a molecular weight of 304.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 120745667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).