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

C16H22N2OS — CID 120750026

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)C2CCSCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2OS/c17-15-11-18(16(19)13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11,17H2/t14-,15+/m0/s1
InChIKeyCBQKNDTWTOWPQG-LSDHHAIUSA-N
MW290.43 g/mol
LogP2.08
Rot. Bonds2

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone (PubChem CID 120750026) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
PubChem CID120750026
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)C2CCSCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2OS/c17-15-11-18(16(19)13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11,17H2/t14-,15+/m0/s1
InChIKeyCBQKNDTWTOWPQG-LSDHHAIUSA-N
XLogP2.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120745667
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 120747378
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 120747151
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-benzoyl-1,3-thiazolidin-4-yl)methanone
CID 120749146
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone (CID 120750026) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone is N[C@@H]1CN(C(=O)C2CCSCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The InChIKey is CBQKNDTWTOWPQG-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-15-11-18(16(19)13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12/h1-5,13-15H,6-11,17H2/t14-,15+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 120750026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).