4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine

C18H24N2O2 — CID 161244592

IUPAC4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine
SMILESCC[C@H]1O[C@@H](C2=C(N)CN=C2)[C@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C18H24N2O2/c1-3-16-12(2)17(21-11-13-7-5-4-6-8-13)18(22-16)14-9-20-10-15(14)19/h4-9,12,16-18H,3,10-11,19H2,1-2H3/t12-,16-,17-,18+/m1/s1
InChIKeyKOIRATVWAXLNPK-BTPDRXCOSA-N
MW300.40 g/mol
LogP2.68
Rot. Bonds5

About 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine

4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine (PubChem CID 161244592) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine.

Molecular Properties

Compound Name4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine
PubChem CID161244592
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine
SMILESCC[C@H]1O[C@@H](C2=C(N)CN=C2)[C@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C18H24N2O2/c1-3-16-12(2)17(21-11-13-7-5-4-6-8-13)18(22-16)14-9-20-10-15(14)19/h4-9,12,16-18H,3,10-11,19H2,1-2H3/t12-,16-,17-,18+/m1/s1
InChIKeyKOIRATVWAXLNPK-BTPDRXCOSA-N
XLogP2.68
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine with MolForge

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Related Compounds

3-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]imidazo[1,2-a]pyrazin-8-amine
CID 158971550
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylprop-2-enyl)-4,5-bis(phenylmethoxy)oxane
CID 118175464
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 165103562
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
[(3R,4R,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl]methanol
CID 174153826
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine?
The IUPAC name of 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine (CID 161244592) is 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine.
What is the SMILES notation for 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine?
The canonical SMILES for 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine is CC[C@H]1O[C@@H](C2=C(N)CN=C2)[C@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine?
The InChIKey is KOIRATVWAXLNPK-BTPDRXCOSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-16-12(2)17(21-11-13-7-5-4-6-8-13)18(22-16)14-9-20-10-15(14)19/h4-9,12,16-18H,3,10-11,19H2,1-2H3/t12-,16-,17-,18+/m1/s1.
What are the key properties of 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine?
4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine has a molecular weight of 300.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]-2H-pyrrol-3-amine is sourced from PubChem (CID 161244592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).