1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C16H31N3O3 — CID 129490319

IUPAC1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCOC[C@H](O)CN1C[C@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1
InChIInChI=1S/C16H31N3O3/c1-13-9-17(10-15(21)12-22-3)11-16(13)19-6-4-5-18(7-8-19)14(2)20/h13,15-16,21H,4-12H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyADDVWYGOQPRSEG-IMJJTQAJSA-N
MW313.44 g/mol
LogP-0.13
Rot. Bonds5

About 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 129490319) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID129490319
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Name1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCOC[C@H](O)CN1C[C@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1
InChIInChI=1S/C16H31N3O3/c1-13-9-17(10-15(21)12-22-3)11-16(13)19-6-4-5-18(7-8-19)14(2)20/h13,15-16,21H,4-12H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyADDVWYGOQPRSEG-IMJJTQAJSA-N
XLogP-0.13
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 129490319) is 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is COC[C@H](O)CN1C[C@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1.
What is the InChIKey of 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ADDVWYGOQPRSEG-IMJJTQAJSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-13-9-17(10-15(21)12-22-3)11-16(13)19-6-4-5-18(7-8-19)14(2)20/h13,15-16,21H,4-12H2,1-3H3/t13-,15+,16-/m0/s1.
What are the key properties of 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 313.44 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-1-[(2R)-2-hydroxy-3-methoxypropyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 129490319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).