N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

C20H31N3O2 — CID 91910925

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C20H31N3O2/c1-22(2)13-18-14-23(12-16-6-4-3-5-7-16)15-19(18)21-20(24)17-8-10-25-11-9-17/h3-7,17-19H,8-15H2,1-2H3,(H,21,24)/t18-,19-/m1/s1
InChIKeyCTAVHCOSXADWMW-RTBURBONSA-N
MW345.49 g/mol
LogP1.59
Rot. Bonds6

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 91910925) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID91910925
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C20H31N3O2/c1-22(2)13-18-14-23(12-16-6-4-3-5-7-16)15-19(18)21-20(24)17-8-10-25-11-9-17/h3-7,17-19H,8-15H2,1-2H3,(H,21,24)/t18-,19-/m1/s1
InChIKeyCTAVHCOSXADWMW-RTBURBONSA-N
XLogP1.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide (CID 91910925) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide is CN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is CTAVHCOSXADWMW-RTBURBONSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22(2)13-18-14-23(12-16-6-4-3-5-7-16)15-19(18)21-20(24)17-8-10-25-11-9-17/h3-7,17-19H,8-15H2,1-2H3,(H,21,24)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 91910925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).