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

C18H27N3O3S — CID 120748068

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C18H27N3O3S/c1-2-25(23,24)21-10-8-15(9-11-21)18(22)20-12-16(17(19)13-20)14-6-4-3-5-7-14/h3-7,15-17H,2,8-13,19H2,1H3/t16-,17+/m0/s1
InChIKeyBHWLUFRSDCQVDN-DLBZAZTESA-N
MW365.50 g/mol
LogP1.00
Rot. Bonds4

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (PubChem CID 120748068) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
PubChem CID120748068
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C18H27N3O3S/c1-2-25(23,24)21-10-8-15(9-11-21)18(22)20-12-16(17(19)13-20)14-6-4-3-5-7-14/h3-7,15-17H,2,8-13,19H2,1H3/t16-,17+/m0/s1
InChIKeyBHWLUFRSDCQVDN-DLBZAZTESA-N
XLogP1.00
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(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
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
(1-ethylsulfonylpiperidin-4-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 51266743
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
(3S,4S)-4-amino-3-phenylpiperidine-1-carboxylic acid
CID 134278909
3-amino-4-phenylpiperidine-1-carboxylic acid
CID 77267907
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone (CID 120748068) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is CCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
The InChIKey is BHWLUFRSDCQVDN-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-2-25(23,24)21-10-8-15(9-11-21)18(22)20-12-16(17(19)13-20)14-6-4-3-5-7-14/h3-7,15-17H,2,8-13,19H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 120748068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).