1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one

C19H29N3O3 — CID 72919648

IUPAC1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCOc1cccc([C@H]2CN(C(=O)C(C)(C)N3CCOCC3)C[C@@H]2N)c1
InChIInChI=1S/C19H29N3O3/c1-19(2,22-7-9-25-10-8-22)18(23)21-12-16(17(20)13-21)14-5-4-6-15(11-14)24-3/h4-6,11,16-17H,7-10,12-13,20H2,1-3H3/t16-,17+/m1/s1
InChIKeyYYQHHBNZWJIRNE-SJORKVTESA-N
MW347.46 g/mol
LogP1.06
Rot. Bonds4

About 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one

1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 72919648) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID72919648
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCOc1cccc([C@H]2CN(C(=O)C(C)(C)N3CCOCC3)C[C@@H]2N)c1
InChIInChI=1S/C19H29N3O3/c1-19(2,22-7-9-25-10-8-22)18(23)21-12-16(17(20)13-21)14-5-4-6-15(11-14)24-3/h4-6,11,16-17H,7-10,12-13,20H2,1-3H3/t16-,17+/m1/s1
InChIKeyYYQHHBNZWJIRNE-SJORKVTESA-N
XLogP1.06
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 72903633
1-[3-[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 133120095
1-[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylsulfanyl)ethanone
CID 156607132
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 72940098
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
[(3S,4R)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 133121367
[4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]piperidin-1-yl]-cyclobutylmethanone;dihydrochloride
CID 154898067
[(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
[3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-chloro-4-propoxyphenyl)methanone
CID 156606721

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one (CID 72919648) is 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one is COc1cccc([C@H]2CN(C(=O)C(C)(C)N3CCOCC3)C[C@@H]2N)c1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is YYQHHBNZWJIRNE-SJORKVTESA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,22-7-9-25-10-8-22)18(23)21-12-16(17(20)13-21)14-5-4-6-15(11-14)24-3/h4-6,11,16-17H,7-10,12-13,20H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one?
1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 347.46 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 72919648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).