[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

C21H24N2O3 — CID 72940098

IUPAC[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H](N)C2)c1
InChIInChI=1S/C21H24N2O3/c1-3-10-26-18-9-5-7-16(12-18)21(24)23-13-19(20(22)14-23)15-6-4-8-17(11-15)25-2/h3-9,11-12,19-20H,1,10,13-14,22H2,2H3/t19-,20+/m1/s1
InChIKeyWBHFNKBZTBOFLL-UXHICEINSA-N
MW352.43 g/mol
LogP2.83
Rot. Bonds6

About [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone

[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (PubChem CID 72940098) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
PubChem CID72940098
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1cccc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H](N)C2)c1
InChIInChI=1S/C21H24N2O3/c1-3-10-26-18-9-5-7-16(12-18)21(24)23-13-19(20(22)14-23)15-6-4-8-17(11-15)25-2/h3-9,11-12,19-20H,1,10,13-14,22H2,2H3/t19-,20+/m1/s1
InChIKeyWBHFNKBZTBOFLL-UXHICEINSA-N
XLogP2.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120748899
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
(3R,4S)-N,N-diethyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93154389
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 156604303
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone (CID 72940098) is [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is C=CCOc1cccc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H](N)C2)c1.
What is the InChIKey of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
The InChIKey is WBHFNKBZTBOFLL-UXHICEINSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-10-26-18-9-5-7-16(12-18)21(24)23-13-19(20(22)14-23)15-6-4-8-17(11-15)25-2/h3-9,11-12,19-20H,1,10,13-14,22H2,2H3/t19-,20+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone?
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 72940098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).