(3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C15H31N3O3S — CID 72892231

IUPAC(3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCOC1CCN(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C15H31N3O3S/c1-12(2)14-10-18(11-15(14)16(3)4)22(19,20)17-8-6-13(21-5)7-9-17/h12-15H,6-11H2,1-5H3/t14-,15+/m1/s1
InChIKeyKGFZAFBIXRCJRF-CABCVRRESA-N
MW333.50 g/mol
LogP0.86
Rot. Bonds5

About (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72892231) has the molecular formula C15H31N3O3S and a molecular weight of 333.50 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72892231
Molecular FormulaC15H31N3O3S
Molecular Weight333.50 g/mol
Exact Mass333.21
IUPAC Name(3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCOC1CCN(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C15H31N3O3S/c1-12(2)14-10-18(11-15(14)16(3)4)22(19,20)17-8-6-13(21-5)7-9-17/h12-15H,6-11H2,1-5H3/t14-,15+/m1/s1
InChIKeyKGFZAFBIXRCJRF-CABCVRRESA-N
XLogP0.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N,N-dimethyl-1-piperidin-1-ylsulfonyl-4-propan-2-ylpyrrolidin-3-amine
CID 72885915
4-methoxypiperidine-1-sulfonyl chloride
CID 22276816
carbamoyl 4-methoxypiperidine-1-sulfonate
CID 174915158
(3R)-3-methoxy-1-methylsulfonylpyrrolidine
CID 121246941
(3R,4S)-N-benzyl-3-(dimethylamino)-N-methyl-4-propan-2-ylpyrrolidine-1-sulfonamide
CID 164629694
(3R,4S)-N,N-dimethyl-4-propan-2-yl-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 154898078
(2S)-2-amino-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-1-one
CID 66564457
1-[4-(4-methoxypiperidin-1-yl)sulfonylphenyl]ethanamine
CID 43373233
2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229138
2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229085
N-[[1-(3-methoxypyrrolidin-1-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
CID 103541485
4-(2-chloroethoxy)-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 82701865

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72892231) is (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is COC1CCN(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)CC1.
What is the InChIKey of (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is KGFZAFBIXRCJRF-CABCVRRESA-N. The full InChI is InChI=1S/C15H31N3O3S/c1-12(2)14-10-18(11-15(14)16(3)4)22(19,20)17-8-6-13(21-5)7-9-17/h12-15H,6-11H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 333.50 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxypiperidin-1-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72892231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).