1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea

C17H33N3O4 — CID 95631526

IUPAC1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
SMILESCOC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C17H33N3O4/c1-12(2)9-15(19-17(23)18-13(3)11-24-4)16(22)20-7-5-14(10-21)6-8-20/h12-15,21H,5-11H2,1-4H3,(H2,18,19,23)/t13-,15+/m1/s1
InChIKeyADJMYYMFDIHGTD-HIFRSBDPSA-N
MW343.47 g/mol
LogP0.97
Rot. Bonds8

About 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea

1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea (PubChem CID 95631526) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
PubChem CID95631526
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Name1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
SMILESCOC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C17H33N3O4/c1-12(2)9-15(19-17(23)18-13(3)11-24-4)16(22)20-7-5-14(10-21)6-8-20/h12-15,21H,5-11H2,1-4H3,(H2,18,19,23)/t13-,15+/m1/s1
InChIKeyADJMYYMFDIHGTD-HIFRSBDPSA-N
XLogP0.97
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The IUPAC name of 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea (CID 95631526) is 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The canonical SMILES for 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea is COC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea?
The InChIKey is ADJMYYMFDIHGTD-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-12(2)9-15(19-17(23)18-13(3)11-24-4)16(22)20-7-5-14(10-21)6-8-20/h12-15,21H,5-11H2,1-4H3,(H2,18,19,23)/t13-,15+/m1/s1.
What are the key properties of 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea?
1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea has a molecular weight of 343.47 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea is sourced from PubChem (CID 95631526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).