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

C18H26N2O2 — CID 124829531

IUPACN-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H26N2O2/c1-14-11-20(12-15-5-3-2-4-6-15)13-17(14)19-18(21)16-7-9-22-10-8-16/h2-6,14,16-17H,7-13H2,1H3,(H,19,21)/t14-,17-/m1/s1
InChIKeyPTNFNJSPAZPVQX-RHSMWYFYSA-N
MW302.42 g/mol
LogP2.05
Rot. Bonds4

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

N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 124829531) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID124829531
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCOCC1
InChIInChI=1S/C18H26N2O2/c1-14-11-20(12-15-5-3-2-4-6-15)13-17(14)19-18(21)16-7-9-22-10-8-16/h2-6,14,16-17H,7-13H2,1H3,(H,19,21)/t14-,17-/m1/s1
InChIKeyPTNFNJSPAZPVQX-RHSMWYFYSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
(2S)-N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-4-methylmorpholine-2-carboxamide
CID 124732140
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066110
(1S,5S)-N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129429562
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
3-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 98889493
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130395242

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide (CID 124829531) is N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide is C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCOCC1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is PTNFNJSPAZPVQX-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-14-11-20(12-15-5-3-2-4-6-15)13-17(14)19-18(21)16-7-9-22-10-8-16/h2-6,14,16-17H,7-13H2,1H3,(H,19,21)/t14-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 124829531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).