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

C18H27N3O3 — CID 133139254

IUPAC1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C18H27N3O3/c22-14-16-13-21(12-15(16)11-20-7-9-24-10-8-20)18(23)5-4-17-3-1-2-6-19-17/h1-3,6,15-16,22H,4-5,7-14H2/t15-,16-/m0/s1
InChIKeyWSNAXGAHASLHSP-HOTGVXAUSA-N
MW333.43 g/mol
LogP0.41
Rot. Bonds6

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

1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 133139254) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID133139254
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C18H27N3O3/c22-14-16-13-21(12-15(16)11-20-7-9-24-10-8-20)18(23)5-4-17-3-1-2-6-19-17/h1-3,6,15-16,22H,4-5,7-14H2/t15-,16-/m0/s1
InChIKeyWSNAXGAHASLHSP-HOTGVXAUSA-N
XLogP0.41
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 72939929
3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 133131291
3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 70721262
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-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 78085563
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
CID 112534839
1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72863684
1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 156605318
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone
CID 70716665
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 133127339
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 133128691

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 133139254) is 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)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]-3-pyridin-2-ylpropan-1-one?
The InChIKey is WSNAXGAHASLHSP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-14-16-13-21(12-15(16)11-20-7-9-24-10-8-20)18(23)5-4-17-3-1-2-6-19-17/h1-3,6,15-16,22H,4-5,7-14H2/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 333.43 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 133139254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).