(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate

C20H22N2O4 — CID 68911676

IUPAC(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2C[C@H](CN)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H22N2O4/c1-25-19(23)15-7-9-17(10-8-15)26-20(24)22-12-16(11-21)18(13-22)14-5-3-2-4-6-14/h2-10,16,18H,11-13,21H2,1H3/t16-,18+/m0/s1
InChIKeyHBJKDCSJMPEQQA-FUHWJXTLSA-N
MW354.41 g/mol
LogP2.65
Rot. Bonds4

About (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate

(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate (PubChem CID 68911676) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
PubChem CID68911676
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2C[C@H](CN)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H22N2O4/c1-25-19(23)15-7-9-17(10-8-15)26-20(24)22-12-16(11-21)18(13-22)14-5-3-2-4-6-14/h2-10,16,18H,11-13,21H2,1H3/t16-,18+/m0/s1
InChIKeyHBJKDCSJMPEQQA-FUHWJXTLSA-N
XLogP2.65
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxycarbonylphenyl) 3-(hydroxymethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174554951
(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174540465
(4-methoxycarbonylphenyl) (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylpyrrolidine-1-carboxylate
CID 68911686
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 120742751
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-butan-2-yloxyphenyl)methanone
CID 120743458
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate (CID 68911676) is (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2C[C@H](CN)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is HBJKDCSJMPEQQA-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-19(23)15-7-9-17(10-8-15)26-20(24)22-12-16(11-21)18(13-22)14-5-3-2-4-6-14/h2-10,16,18H,11-13,21H2,1H3/t16-,18+/m0/s1.
What are the key properties of (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate?
(4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (3S,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68911676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).