1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H27N5O3 — CID 133109858

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C16H27N5O3/c22-11-15-10-20(9-14(15)8-19-4-6-24-7-5-19)16(23)2-1-3-21-13-17-12-18-21/h12-15,22H,1-11H2/t14-,15-/m0/s1
InChIKeyQWJWCOBBWWJPJC-GJZGRUSLSA-N
MW337.42 g/mol
LogP-0.54
Rot. Bonds7

About 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 133109858) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID133109858
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C16H27N5O3/c22-11-15-10-20(9-14(15)8-19-4-6-24-7-5-19)16(23)2-1-3-21-13-17-12-18-21/h12-15,22H,1-11H2/t14-,15-/m0/s1
InChIKeyQWJWCOBBWWJPJC-GJZGRUSLSA-N
XLogP-0.54
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133114869
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 72937526
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 133139254
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 133127662
3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 133131291
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 78081907
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone
CID 70716665
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 72849128
2-[(3R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-3-yl]acetic acid
CID 95721739

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 133109858) is 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is QWJWCOBBWWJPJC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H27N5O3/c22-11-15-10-20(9-14(15)8-19-4-6-24-7-5-19)16(23)2-1-3-21-13-17-12-18-21/h12-15,22H,1-11H2/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 337.42 g/mol, XLogP of -0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 133109858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).