2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide

C17H26N2O3 — CID 144581159

IUPAC2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C[C@H](O)[C@@H](CO)N1CCCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-18-17(22)11-14-10-16(21)15(12-20)19(14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-16,20-21H,5,8-12H2,1H3,(H,18,22)/t14?,15-,16+/m1/s1
InChIKeyNYOVRMMGQGPJPK-JAIYHHTPSA-N
MW306.41 g/mol
LogP0.55
Rot. Bonds7

About 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide

2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide (PubChem CID 144581159) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide
PubChem CID144581159
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1C[C@H](O)[C@@H](CO)N1CCCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-18-17(22)11-14-10-16(21)15(12-20)19(14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-16,20-21H,5,8-12H2,1H3,(H,18,22)/t14?,15-,16+/m1/s1
InChIKeyNYOVRMMGQGPJPK-JAIYHHTPSA-N
XLogP0.55
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 142597068
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
CID 73388626
N-methyl-9-phenylnonanamide
CID 118028570
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
CID 90059695
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
CID 166615612
1-[6-(3-phenylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11666232
N-methyl-2-[(5S)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 28748359
methyl 2-[1-(3-phenylpropyl)piperidin-2-yl]acetate
CID 61034555
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 90005133
N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
CID 90044016

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide (CID 144581159) is 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide is CNC(=O)CC1C[C@H](O)[C@@H](CO)N1CCCc1ccccc1.
What is the InChIKey of 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is NYOVRMMGQGPJPK-JAIYHHTPSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18-17(22)11-14-10-16(21)15(12-20)19(14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-16,20-21H,5,8-12H2,1H3,(H,18,22)/t14?,15-,16+/m1/s1.
What are the key properties of 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide?
2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 306.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 144581159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).