(3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol

C15H19N3O2 — CID 164637742

IUPAC(3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol
SMILESCn1cncc1CN1C[C@H](Oc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C15H19N3O2/c1-17-11-16-7-12(17)8-18-9-14(19)15(10-18)20-13-5-3-2-4-6-13/h2-7,11,14-15,19H,8-10H2,1H3/t14-,15-/m0/s1
InChIKeyVHNKXRAAHBQKNV-GJZGRUSLSA-N
MW273.34 g/mol
LogP1.04
Rot. Bonds4

About (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol

(3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol (PubChem CID 164637742) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol
PubChem CID164637742
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol
SMILESCn1cncc1CN1C[C@H](Oc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C15H19N3O2/c1-17-11-16-7-12(17)8-18-9-14(19)15(10-18)20-13-5-3-2-4-6-13/h2-7,11,14-15,19H,8-10H2,1H3/t14-,15-/m0/s1
InChIKeyVHNKXRAAHBQKNV-GJZGRUSLSA-N
XLogP1.04
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Propanol, 3-(dimethylamino)-1-(6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069781
2-Propanol, 3-(isopropylamino)-1-(6-(1-(4-methyl-1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069765
(5R,6R,7S,8R)-5,6,7,8-Tetrahydro-5-(hydroxymethyl)-2-(phenoxymethyl)-imidazo[1,2-a]pyridine-6,7,8-triol
CID 11197529
1-[2-(1-Imidazol-1-ylethenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 15917643
1-[2-[1-(2-Ethyl-5-methylimidazol-1-yl)ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15917634
1-(2-Methyl-imidazol-1-yl)-3-phenoxy-propan-2-ol
CID 3144349
1-(1H-imidazol-1-yl)-3-phenoxy-2-propanol
CID 2827484
1-(4-Methoxyphenoxy)-3-(2-methylimidazol-1-yl)propan-2-ol
CID 2884522
N-{4-[2-hydroxy-3-(1H-imidazol-1-yl)propoxy]phenyl}acetamide
CID 2964778
2-[4-(1H-imidazol-1-yl)phenoxy]ethanol
CID 10081622
6-Methyl-2-(phenoxymethyl)imidazo[1,2-c]pyrimidin-5-one
CID 66551379
N-[(4-methoxyphenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962868

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol (CID 164637742) is (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol is Cn1cncc1CN1C[C@H](Oc2ccccc2)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol?
The InChIKey is VHNKXRAAHBQKNV-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17-11-16-7-12(17)8-18-9-14(19)15(10-18)20-13-5-3-2-4-6-13/h2-7,11,14-15,19H,8-10H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol?
(3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol has a molecular weight of 273.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-phenoxypyrrolidin-3-ol is sourced from PubChem (CID 164637742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).