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

C19H21ClN2O3 — CID 72903633

IUPAC[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(Cl)cc3OC)C[C@@H]2N)c1
InChIInChI=1S/C19H21ClN2O3/c1-24-14-5-3-4-12(8-14)16-10-22(11-17(16)21)19(23)15-7-6-13(20)9-18(15)25-2/h3-9,16-17H,10-11,21H2,1-2H3/t16-,17+/m1/s1
InChIKeyVQEVMEDJHSOLKQ-SJORKVTESA-N
MW360.84 g/mol
LogP2.92
Rot. Bonds4

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

[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone (PubChem CID 72903633) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
PubChem CID72903633
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
SMILESCOc1cccc([C@H]2CN(C(=O)c3ccc(Cl)cc3OC)C[C@@H]2N)c1
InChIInChI=1S/C19H21ClN2O3/c1-24-14-5-3-4-12(8-14)16-10-22(11-17(16)21)19(23)15-7-6-13(20)9-18(15)25-2/h3-9,16-17H,10-11,21H2,1-2H3/t16-,17+/m1/s1
InChIKeyVQEVMEDJHSOLKQ-SJORKVTESA-N
XLogP2.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone;hydrochloride
CID 120747843
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 156604303
1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 72919648
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 72866026
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone (CID 72903633) is [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone is COc1cccc([C@H]2CN(C(=O)c3ccc(Cl)cc3OC)C[C@@H]2N)c1.
What is the InChIKey of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
The InChIKey is VQEVMEDJHSOLKQ-SJORKVTESA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-24-14-5-3-4-12(8-14)16-10-22(11-17(16)21)19(23)15-7-6-13(20)9-18(15)25-2/h3-9,16-17H,10-11,21H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone?
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone has a molecular weight of 360.84 g/mol, XLogP of 2.92, 4 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]-(4-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 72903633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).