(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide

C12H24N2O3 — CID 118374753

IUPAC(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide
SMILESC[C@H](CCN1CCC[C@H]1CO)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H24N2O3/c1-9(11(16)7-12(13)17)4-6-14-5-2-3-10(14)8-15/h9-11,15-16H,2-8H2,1H3,(H2,13,17)/t9-,10+,11+/m1/s1
InChIKeyOHKJWXFPDYFTOH-VWYCJHECSA-N
MW244.33 g/mol
LogP-0.29
Rot. Bonds7

About (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide

(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide (PubChem CID 118374753) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide
PubChem CID118374753
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide
SMILESC[C@H](CCN1CCC[C@H]1CO)[C@@H](O)CC(N)=O
InChIInChI=1S/C12H24N2O3/c1-9(11(16)7-12(13)17)4-6-14-5-2-3-10(14)8-15/h9-11,15-16H,2-8H2,1H3,(H2,13,17)/t9-,10+,11+/m1/s1
InChIKeyOHKJWXFPDYFTOH-VWYCJHECSA-N
XLogP-0.29
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
CID 116636768
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62737703
(3S,4R)-3-hydroxy-4-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]hexanamide
CID 118374749
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 14799157
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
ethane;2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 143249605
N-carbamoyl-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 78942125
[1-[4-(propan-2-ylamino)butyl]pyrrolidin-2-yl]methanol
CID 115905715
2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684574
[1-[2-(3-methylbutoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62013980
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide?
The IUPAC name of (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide (CID 118374753) is (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide.
What is the SMILES notation for (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide?
The canonical SMILES for (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide is C[C@H](CCN1CCC[C@H]1CO)[C@@H](O)CC(N)=O.
What is the InChIKey of (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide?
The InChIKey is OHKJWXFPDYFTOH-VWYCJHECSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(11(16)7-12(13)17)4-6-14-5-2-3-10(14)8-15/h9-11,15-16H,2-8H2,1H3,(H2,13,17)/t9-,10+,11+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide?
(3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide has a molecular weight of 244.33 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylhexanamide is sourced from PubChem (CID 118374753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).