1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea

C20H29N3O6 — CID 74735106

IUPAC1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
SMILESCOCC1CCCN1C(=O)CC1OC(CNC(=O)Nc2ccccc2)C(O)C1O
InChIInChI=1S/C20H29N3O6/c1-28-12-14-8-5-9-23(14)17(24)10-15-18(25)19(26)16(29-15)11-21-20(27)22-13-6-3-2-4-7-13/h2-4,6-7,14-16,18-19,25-26H,5,8-12H2,1H3,(H2,21,22,27)
InChIKeyNXVDPFNGSWPGLR-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.32
Rot. Bonds7

About 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea

1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 74735106) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
PubChem CID74735106
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
SMILESCOCC1CCCN1C(=O)CC1OC(CNC(=O)Nc2ccccc2)C(O)C1O
InChIInChI=1S/C20H29N3O6/c1-28-12-14-8-5-9-23(14)17(24)10-15-18(25)19(26)16(29-15)11-21-20(27)22-13-6-3-2-4-7-13/h2-4,6-7,14-16,18-19,25-26H,5,8-12H2,1H3,(H2,21,22,27)
InChIKeyNXVDPFNGSWPGLR-UHFFFAOYSA-N
XLogP0.32
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 74735101
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]acetamide
CID 40777917
1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 162805097
1-[[1-[2-(2-methoxyethylamino)acetyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728833
1-(3-chlorophenyl)-3-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]urea
CID 162796901
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 40778216
1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 162801589
1-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenylurea
CID 66260760
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728803
2-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 162804905

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea (CID 74735106) is 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea is COCC1CCCN1C(=O)CC1OC(CNC(=O)Nc2ccccc2)C(O)C1O.
What is the InChIKey of 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is NXVDPFNGSWPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-28-12-14-8-5-9-23(14)17(24)10-15-18(25)19(26)16(29-15)11-21-20(27)22-13-6-3-2-4-7-13/h2-4,6-7,14-16,18-19,25-26H,5,8-12H2,1H3,(H2,21,22,27).
What are the key properties of 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea?
1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 407.47 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 74735106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).