[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone

C22H30N2O5 — CID 92601395

IUPAC[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
SMILESCOc1ccccc1C1=NO[C@H](CC2(C(=O)N3CC[C@@H](CO)C3)CCOCC2)C1
InChIInChI=1S/C22H30N2O5/c1-27-20-5-3-2-4-18(20)19-12-17(29-23-19)13-22(7-10-28-11-8-22)21(26)24-9-6-16(14-24)15-25/h2-5,16-17,25H,6-15H2,1H3/t16-,17+/m1/s1
InChIKeyTVBTVEVDALKJBL-SJORKVTESA-N
MW402.49 g/mol
LogP2.22
Rot. Bonds6

About [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone

[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone (PubChem CID 92601395) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
PubChem CID92601395
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
SMILESCOc1ccccc1C1=NO[C@H](CC2(C(=O)N3CC[C@@H](CO)C3)CCOCC2)C1
InChIInChI=1S/C22H30N2O5/c1-27-20-5-3-2-4-18(20)19-12-17(29-23-19)13-22(7-10-28-11-8-22)21(26)24-9-6-16(14-24)15-25/h2-5,16-17,25H,6-15H2,1H3/t16-,17+/m1/s1
InChIKeyTVBTVEVDALKJBL-SJORKVTESA-N
XLogP2.22
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone with MolForge

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-[4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone
CID 110215429
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
CID 110215419
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 110215427
N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601419
[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638458
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
[4-(aminomethyl)oxan-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112624832
(5R)-5-(bromomethyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994007
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 17095718

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
The IUPAC name of [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone (CID 92601395) is [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
The canonical SMILES for [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone is COc1ccccc1C1=NO[C@H](CC2(C(=O)N3CC[C@@H](CO)C3)CCOCC2)C1.
What is the InChIKey of [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
The InChIKey is TVBTVEVDALKJBL-SJORKVTESA-N. The full InChI is InChI=1S/C22H30N2O5/c1-27-20-5-3-2-4-18(20)19-12-17(29-23-19)13-22(7-10-28-11-8-22)21(26)24-9-6-16(14-24)15-25/h2-5,16-17,25H,6-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone?
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone has a molecular weight of 402.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-[4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxan-4-yl]methanone is sourced from PubChem (CID 92601395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).