(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one

C21H32N2O4 — CID 11740269

IUPAC(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](C)N)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C21H32N2O4/c1-13(22)20(25)23-10-17(21(3,12-23)14(2)24)16-7-8-18(26-4)19(9-16)27-11-15-5-6-15/h7-9,13-15,17,24H,5-6,10-12,22H2,1-4H3/t13-,14-,17+,21+/m1/s1
InChIKeyWABYIJXXTZVBQT-BYNIBCHQSA-N
MW376.50 g/mol
LogP2.14
Rot. Bonds7

About (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one

(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 11740269) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one
PubChem CID11740269
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@@H](C)N)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C21H32N2O4/c1-13(22)20(25)23-10-17(21(3,12-23)14(2)24)16-7-8-18(26-4)19(9-16)27-11-15-5-6-15/h7-9,13-15,17,24H,5-6,10-12,22H2,1-4H3/t13-,14-,17+,21+/m1/s1
InChIKeyWABYIJXXTZVBQT-BYNIBCHQSA-N
XLogP2.14
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 10341979
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 22246413
1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 173184984
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 22246645
(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10003593
(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 59902364
(2S)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 10319879
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10021619
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-phenylmethoxypropan-1-one
CID 22246662
tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 159140100
benzyl N-[2-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 22246486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one (CID 11740269) is (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one is COc1ccc([C@@H]2CN(C(=O)[C@@H](C)N)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1.
What is the InChIKey of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is WABYIJXXTZVBQT-BYNIBCHQSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-13(22)20(25)23-10-17(21(3,12-23)14(2)24)16-7-8-18(26-4)19(9-16)27-11-15-5-6-15/h7-9,13-15,17,24H,5-6,10-12,22H2,1-4H3/t13-,14-,17+,21+/m1/s1.
What are the key properties of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one?
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 11740269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).