1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea

C18H25N3O5 — CID 163166529

IUPAC1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C18H25N3O5/c22-15(21-8-4-5-9-21)10-13-16(23)17(24)14(26-13)11-19-18(25)20-12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17,23-24H,4-5,8-11H2,(H2,19,20,25)/t13-,14-,16-,17+/m0/s1
InChIKeySXVNANSSGFCYQF-NXNVCVFFSA-N
MW363.41 g/mol
LogP0.31
Rot. Bonds5

About 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea

1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 163166529) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea
PubChem CID163166529
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C18H25N3O5/c22-15(21-8-4-5-9-21)10-13-16(23)17(24)14(26-13)11-19-18(25)20-12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17,23-24H,4-5,8-11H2,(H2,19,20,25)/t13-,14-,16-,17+/m0/s1
InChIKeySXVNANSSGFCYQF-NXNVCVFFSA-N
XLogP0.31
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea (CID 163166529) is 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea is O=C(NC[C@@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)Nc1ccccc1.
What is the InChIKey of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is SXVNANSSGFCYQF-NXNVCVFFSA-N. The full InChI is InChI=1S/C18H25N3O5/c22-15(21-8-4-5-9-21)10-13-16(23)17(24)14(26-13)11-19-18(25)20-12-6-2-1-3-7-12/h1-3,6-7,13-14,16-17,23-24H,4-5,8-11H2,(H2,19,20,25)/t13-,14-,16-,17+/m0/s1.
What are the key properties of 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea?
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 363.41 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 163166529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).