[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate

C18H20N2O4 — CID 142325528

IUPAC[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate
SMILESN[C@@H]1CCN(C(=O)Oc2ccc(Oc3ccc(CO)cc3)cc2)C1
InChIInChI=1S/C18H20N2O4/c19-14-9-10-20(11-14)18(22)24-17-7-5-16(6-8-17)23-15-3-1-13(12-21)2-4-15/h1-8,14,21H,9-12,19H2/t14-/m1/s1
InChIKeyJWYZTIVELIQJOS-CQSZACIVSA-N
MW328.37 g/mol
LogP2.50
Rot. Bonds4

About [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate

[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate (PubChem CID 142325528) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate
PubChem CID142325528
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate
SMILESN[C@@H]1CCN(C(=O)Oc2ccc(Oc3ccc(CO)cc3)cc2)C1
InChIInChI=1S/C18H20N2O4/c19-14-9-10-20(11-14)18(22)24-17-7-5-16(6-8-17)23-15-3-1-13(12-21)2-4-15/h1-8,14,21H,9-12,19H2/t14-/m1/s1
InChIKeyJWYZTIVELIQJOS-CQSZACIVSA-N
XLogP2.50
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
CID 116819452
(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325530
phenyl 3-(4-aminopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 80552619
(4-ethylphenyl) 3-aminoazetidine-1-carboxylate
CID 83822345
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
phenyl 3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 64591522
(3-bromo-5-chlorophenyl) (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325901
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
[4-(2-aminoethyl)phenyl] 4-methylpiperidine-1-carboxylate
CID 79337661
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439

Frequently Asked Questions

What is the IUPAC name of [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate?
The IUPAC name of [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate (CID 142325528) is [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate?
The canonical SMILES for [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate is N[C@@H]1CCN(C(=O)Oc2ccc(Oc3ccc(CO)cc3)cc2)C1.
What is the InChIKey of [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate?
The InChIKey is JWYZTIVELIQJOS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O4/c19-14-9-10-20(11-14)18(22)24-17-7-5-16(6-8-17)23-15-3-1-13(12-21)2-4-15/h1-8,14,21H,9-12,19H2/t14-/m1/s1.
What are the key properties of [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate?
[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate is sourced from PubChem (CID 142325528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).