3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide

C18H26N2O3 — CID 129483777

IUPAC3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
SMILESC[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C18H26N2O3/c1-18(22)7-9-23-12-15(18)16-6-3-8-20(16)11-13-4-2-5-14(10-13)17(19)21/h2,4-5,10,15-16,22H,3,6-9,11-12H2,1H3,(H2,19,21)/t15-,16-,18+/m1/s1
InChIKeyULEMGFDVHCWQGU-NUJGCVRESA-N
MW318.42 g/mol
LogP1.54
Rot. Bonds4

About 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide

3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide (PubChem CID 129483777) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
PubChem CID129483777
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
SMILESC[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C18H26N2O3/c1-18(22)7-9-23-12-15(18)16-6-3-8-20(16)11-13-4-2-5-14(10-13)17(19)21/h2,4-5,10,15-16,22H,3,6-9,11-12H2,1H3,(H2,19,21)/t15-,16-,18+/m1/s1
InChIKeyULEMGFDVHCWQGU-NUJGCVRESA-N
XLogP1.54
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129483340
3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide
CID 129483827
2-fluoro-5-[[2-(4-hydroxy-4-methyloxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 167902401
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491594
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
3-[1-(2-methoxy-2-phenylethyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 167850506
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119911778
3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 167749847
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703
3-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]benzamide
CID 136576676
2-[(2R)-2-[(3R,4R)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 129483798
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide (CID 129483777) is 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide is C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is ULEMGFDVHCWQGU-NUJGCVRESA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(22)7-9-23-12-15(18)16-6-3-8-20(16)11-13-4-2-5-14(10-13)17(19)21/h2,4-5,10,15-16,22H,3,6-9,11-12H2,1H3,(H2,19,21)/t15-,16-,18+/m1/s1.
What are the key properties of 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide?
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 318.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129483777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).