1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C13H27N3O3 — CID 167889797

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C13H27N3O3/c1-4-11(9-17)15-12(18)14-10-13(16(2)3)5-7-19-8-6-13/h11,17H,4-10H2,1-3H3,(H2,14,15,18)/t11-/m0/s1
InChIKeyYFWMAPQCOGIVFU-NSHDSACASA-N
MW273.38 g/mol
LogP0.17
Rot. Bonds6

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 167889797) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID167889797
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C13H27N3O3/c1-4-11(9-17)15-12(18)14-10-13(16(2)3)5-7-19-8-6-13/h11,17H,4-10H2,1-3H3,(H2,14,15,18)/t11-/m0/s1
InChIKeyYFWMAPQCOGIVFU-NSHDSACASA-N
XLogP0.17
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 167889797) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is YFWMAPQCOGIVFU-NSHDSACASA-N. The full InChI is InChI=1S/C13H27N3O3/c1-4-11(9-17)15-12(18)14-10-13(16(2)3)5-7-19-8-6-13/h11,17H,4-10H2,1-3H3,(H2,14,15,18)/t11-/m0/s1.
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 273.38 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 167889797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).