1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C17H28N4O3 — CID 72889310

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C17H28N4O3/c22-13-16-12-21(11-15(16)10-20-4-6-24-7-5-20)17(23)3-1-2-14-8-18-19-9-14/h8-9,15-16,22H,1-7,10-13H2,(H,18,19)/t15-,16-/m1/s1
InChIKeyKADHXZMQDWNFSU-HZPDHXFCSA-N
MW336.44 g/mol
LogP0.13
Rot. Bonds7

About 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 72889310) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID72889310
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C17H28N4O3/c22-13-16-12-21(11-15(16)10-20-4-6-24-7-5-20)17(23)3-1-2-14-8-18-19-9-14/h8-9,15-16,22H,1-7,10-13H2,(H,18,19)/t15-,16-/m1/s1
InChIKeyKADHXZMQDWNFSU-HZPDHXFCSA-N
XLogP0.13
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 72889310) is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is KADHXZMQDWNFSU-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N4O3/c22-13-16-12-21(11-15(16)10-20-4-6-24-7-5-20)17(23)3-1-2-14-8-18-19-9-14/h8-9,15-16,22H,1-7,10-13H2,(H,18,19)/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 336.44 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 72889310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).