N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide

C15H29N3O4S — CID 91923209

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(C)CCOCC1
InChIInChI=1S/C15H29N3O4S/c1-15(5-7-22-8-6-15)14(19)16-13-11-18(23(4,20)21)10-12(13)9-17(2)3/h12-13H,5-11H2,1-4H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyRMTUGNUIGWMJKU-CHWSQXEVSA-N
MW347.48 g/mol
LogP-0.26
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide (PubChem CID 91923209) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide
PubChem CID91923209
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(C)CCOCC1
InChIInChI=1S/C15H29N3O4S/c1-15(5-7-22-8-6-15)14(19)16-13-11-18(23(4,20)21)10-12(13)9-17(2)3/h12-13H,5-11H2,1-4H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyRMTUGNUIGWMJKU-CHWSQXEVSA-N
XLogP-0.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide (CID 91923209) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)C1(C)CCOCC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
The InChIKey is RMTUGNUIGWMJKU-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-15(5-7-22-8-6-15)14(19)16-13-11-18(23(4,20)21)10-12(13)9-17(2)3/h12-13H,5-11H2,1-4H3,(H,16,19)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide has a molecular weight of 347.48 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-methyloxane-4-carboxamide is sourced from PubChem (CID 91923209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).