1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine

C16H31NO3S — CID 161082280

IUPAC1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine
SMILESCOC1CCN(CC(C)(C)S(=O)(=O)C2(C(C)(C)C)CC2)C1
InChIInChI=1S/C16H31NO3S/c1-14(2,3)16(8-9-16)21(18,19)15(4,5)12-17-10-7-13(11-17)20-6/h13H,7-12H2,1-6H3
InChIKeyJAVFGIOYZPCRBY-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine

1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine (PubChem CID 161082280) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine
PubChem CID161082280
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine
SMILESCOC1CCN(CC(C)(C)S(=O)(=O)C2(C(C)(C)C)CC2)C1
InChIInChI=1S/C16H31NO3S/c1-14(2,3)16(8-9-16)21(18,19)15(4,5)12-17-10-7-13(11-17)20-6/h13H,7-12H2,1-6H3
InChIKeyJAVFGIOYZPCRBY-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxypyrrolidin-1-yl)-2,2-dimethylpropan-1-ol
CID 103539225
ethyl 2-amino-3-(3-methoxypyrrolidin-1-yl)-2-methylpropanoate
CID 103538027
methyl 2-(cyclopropylamino)-3-(3-methoxypyrrolidin-1-yl)-2-methylpropanoate
CID 103537978
1-[(3-methoxypyrrolidin-1-yl)methyl]cyclopropan-1-amine
CID 103534745
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanal
CID 103538767
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-phenylpropanoic acid
CID 103539211
methyl 2-amino-2-cyclopropyl-3-(3-methoxypyrrolidin-1-yl)propanoate
CID 103538014
N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-methylpropan-2-amine
CID 103532099
3-(3-methoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 103537784
N-[2-[(3S)-3-methoxypyrrolidin-1-yl]ethyl]-N,2-dimethylpropan-2-amine
CID 166567478
1-(3-methoxypyrrolidin-1-yl)-4,4-dimethylpentan-3-ol
CID 103539229
methyl 2-(3-methoxypyrrolidin-1-yl)acetate
CID 103535132

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine (CID 161082280) is 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine is COC1CCN(CC(C)(C)S(=O)(=O)C2(C(C)(C)C)CC2)C1.
What is the InChIKey of 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine?
The InChIKey is JAVFGIOYZPCRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-14(2,3)16(8-9-16)21(18,19)15(4,5)12-17-10-7-13(11-17)20-6/h13H,7-12H2,1-6H3.
What are the key properties of 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine?
1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine has a molecular weight of 317.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-tert-butylcyclopropyl)sulfonyl-2-methylpropyl]-3-methoxypyrrolidine is sourced from PubChem (CID 161082280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).