1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea

C17H27N3O3 — CID 75367107

IUPAC1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESCC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)11-19-13-10-23-14(15(13)21)9-18-16(22)20-12-7-5-4-6-8-12/h4-8,13-15,19,21H,9-11H2,1-3H3,(H2,18,20,22)/t13-,14-,15+/m1/s1
InChIKeyTWHXQJSSUQMIGP-KFWWJZLASA-N
MW321.42 g/mol
LogP1.57
Rot. Bonds5

About 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea (PubChem CID 75367107) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
PubChem CID75367107
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESCC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)11-19-13-10-23-14(15(13)21)9-18-16(22)20-12-7-5-4-6-8-12/h4-8,13-15,19,21H,9-11H2,1-3H3,(H2,18,20,22)/t13-,14-,15+/m1/s1
InChIKeyTWHXQJSSUQMIGP-KFWWJZLASA-N
XLogP1.57
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea (CID 75367107) is 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea is CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is TWHXQJSSUQMIGP-KFWWJZLASA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)11-19-13-10-23-14(15(13)21)9-18-16(22)20-12-7-5-4-6-8-12/h4-8,13-15,19,21H,9-11H2,1-3H3,(H2,18,20,22)/t13-,14-,15+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 321.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 75367107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).