3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C16H26N4O3 — CID 72896915

IUPAC3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CN(Cc2ncc[nH]2)CC[C@@H]1N1CCOCC1
InChIInChI=1S/C16H26N4O3/c21-16(22)2-1-13-11-19(12-15-17-4-5-18-15)6-3-14(13)20-7-9-23-10-8-20/h4-5,13-14H,1-3,6-12H2,(H,17,18)(H,21,22)/t13-,14+/m1/s1
InChIKeyRAWBPWANDLEDTE-KGLIPLIRSA-N
MW322.41 g/mol
LogP0.80
Rot. Bonds6

About 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72896915) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72896915
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CN(Cc2ncc[nH]2)CC[C@@H]1N1CCOCC1
InChIInChI=1S/C16H26N4O3/c21-16(22)2-1-13-11-19(12-15-17-4-5-18-15)6-3-14(13)20-7-9-23-10-8-20/h4-5,13-14H,1-3,6-12H2,(H,17,18)(H,21,22)/t13-,14+/m1/s1
InChIKeyRAWBPWANDLEDTE-KGLIPLIRSA-N
XLogP0.80
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72896915) is 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CN(Cc2ncc[nH]2)CC[C@@H]1N1CCOCC1.
What is the InChIKey of 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is RAWBPWANDLEDTE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N4O3/c21-16(22)2-1-13-11-19(12-15-17-4-5-18-15)6-3-14(13)20-7-9-23-10-8-20/h4-5,13-14H,1-3,6-12H2,(H,17,18)(H,21,22)/t13-,14+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 322.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72896915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).