1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea

C12H25N3O3 — CID 54638929

IUPAC1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@H]1CO
InChIInChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11-/m0/s1
InChIKeyRKCCKXKETMZMSY-AXFHLTTASA-N
MW259.35 g/mol
LogP-0.05
Rot. Bonds5

About 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea

1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea (PubChem CID 54638929) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
PubChem CID54638929
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@H]1CO
InChIInChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11-/m0/s1
InChIKeyRKCCKXKETMZMSY-AXFHLTTASA-N
XLogP-0.05
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea (CID 54638929) is 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1CC[C@@H](CCN)O[C@H]1CO.
What is the InChIKey of 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
The InChIKey is RKCCKXKETMZMSY-AXFHLTTASA-N. The full InChI is InChI=1S/C12H25N3O3/c1-8(2)14-12(17)15-10-4-3-9(5-6-13)18-11(10)7-16/h8-11,16H,3-7,13H2,1-2H3,(H2,14,15,17)/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea?
1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea has a molecular weight of 259.35 g/mol, XLogP of -0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6S)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 54638929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).