(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate

C13H18N2O3 — CID 116819452

IUPAC(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
SMILESCCOc1ccc(OC(=O)N2CCC(N)C2)cc1
InChIInChI=1S/C13H18N2O3/c1-2-17-11-3-5-12(6-4-11)18-13(16)15-8-7-10(14)9-15/h3-6,10H,2,7-9,14H2,1H3
InChIKeyPTGOLDHWJBUEAE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.62
Rot. Bonds3

About (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate

(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate (PubChem CID 116819452) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
PubChem CID116819452
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
SMILESCCOc1ccc(OC(=O)N2CCC(N)C2)cc1
InChIInChI=1S/C13H18N2O3/c1-2-17-11-3-5-12(6-4-11)18-13(16)15-8-7-10(14)9-15/h3-6,10H,2,7-9,14H2,1H3
InChIKeyPTGOLDHWJBUEAE-UHFFFAOYSA-N
XLogP1.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325530
[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325528
(4-ethylphenyl) 3-aminoazetidine-1-carboxylate
CID 83822345
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119373343
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
1-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 43314939
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate (CID 116819452) is (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate is CCOc1ccc(OC(=O)N2CCC(N)C2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate?
The InChIKey is PTGOLDHWJBUEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-11-3-5-12(6-4-11)18-13(16)15-8-7-10(14)9-15/h3-6,10H,2,7-9,14H2,1H3.
What are the key properties of (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate?
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate is sourced from PubChem (CID 116819452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).