[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C14H23N3O2 — CID 110197505

IUPAC[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2cccn2C)CC[C@@H]1CO
InChIInChI=1S/C14H23N3O2/c1-15(2)13-9-17(8-6-11(13)10-18)14(19)12-5-4-7-16(12)3/h4-5,7,11,13,18H,6,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKeySTTJUOAXDIVBQN-DGCLKSJQSA-N
MW265.36 g/mol
LogP0.41
Rot. Bonds3

About [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 110197505) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID110197505
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCN(C)[C@@H]1CN(C(=O)c2cccn2C)CC[C@@H]1CO
InChIInChI=1S/C14H23N3O2/c1-15(2)13-9-17(8-6-11(13)10-18)14(19)12-5-4-7-16(12)3/h4-5,7,11,13,18H,6,8-10H2,1-3H3/t11-,13-/m1/s1
InChIKeySTTJUOAXDIVBQN-DGCLKSJQSA-N
XLogP0.41
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 110197505) is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is CN(C)[C@@H]1CN(C(=O)c2cccn2C)CC[C@@H]1CO.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is STTJUOAXDIVBQN-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-15(2)13-9-17(8-6-11(13)10-18)14(19)12-5-4-7-16(12)3/h4-5,7,11,13,18H,6,8-10H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 265.36 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 110197505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).