N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

C18H26F2N2O3 — CID 72937473

IUPACN-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCOc1ccc(F)c(F)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1
InChIInChI=1S/C18H26F2N2O3/c1-11(2)12-8-22(10-15(12)21-17(24)6-7-23)9-13-16(25-3)5-4-14(19)18(13)20/h4-5,11-12,15,23H,6-10H2,1-3H3,(H,21,24)/t12-,15+/m1/s1
InChIKeyVSDLZFASBHIMIG-DOMZBBRYSA-N
MW356.41 g/mol
LogP1.93
Rot. Bonds7

About N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide

N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (PubChem CID 72937473) has the molecular formula C18H26F2N2O3 and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
PubChem CID72937473
Molecular FormulaC18H26F2N2O3
Molecular Weight356.41 g/mol
Exact Mass356.19
IUPAC NameN-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
SMILESCOc1ccc(F)c(F)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1
InChIInChI=1S/C18H26F2N2O3/c1-11(2)12-8-22(10-15(12)21-17(24)6-7-23)9-13-16(25-3)5-4-14(19)18(13)20/h4-5,11-12,15,23H,6-10H2,1-3H3,(H,21,24)/t12-,15+/m1/s1
InChIKeyVSDLZFASBHIMIG-DOMZBBRYSA-N
XLogP1.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-[(3R,4S)-4-propan-2-yl-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]propanamide;hydrochloride
CID 154898295
N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide
CID 72887646
(3aR,6aR)-5-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 133125629
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 77089940
N-[(3S,4R)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 133134391
N-[4-propan-2-yl-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 156606607
3-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
CID 72867141
N-[1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 156603804
(2S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 99928674
(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99952673
3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
CID 72920879
N-[(2,3-difluoro-6-methoxyphenyl)methyl]hydroxylamine
CID 117281308

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide (CID 72937473) is N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is COc1ccc(F)c(F)c1CN1C[C@H](NC(=O)CCO)[C@@H](C(C)C)C1.
What is the InChIKey of N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
The InChIKey is VSDLZFASBHIMIG-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H26F2N2O3/c1-11(2)12-8-22(10-15(12)21-17(24)6-7-23)9-13-16(25-3)5-4-14(19)18(13)20/h4-5,11-12,15,23H,6-10H2,1-3H3,(H,21,24)/t12-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide?
N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide has a molecular weight of 356.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]-3-hydroxypropanamide is sourced from PubChem (CID 72937473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).