3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one

C20H27ClN2O3 — CID 157271614

IUPAC3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one
SMILESCC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)CCc1cc(Cl)ccc1CN
InChIInChI=1S/C20H27ClN2O3/c1-19(2)12-20(19,26)18(25)23-9-3-4-16(23)17(24)8-6-13-10-15(21)7-5-14(13)11-22/h5,7,10,16,26H,3-4,6,8-9,11-12,22H2,1-2H3/t16-,20-/m0/s1
InChIKeyAYPKPVJBZGUBQR-JXFKEZNVSA-N
MW378.90 g/mol
LogP2.45
Rot. Bonds6

About 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one

3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 157271614) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one
PubChem CID157271614
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one
SMILESCC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)CCc1cc(Cl)ccc1CN
InChIInChI=1S/C20H27ClN2O3/c1-19(2)12-20(19,26)18(25)23-9-3-4-16(23)17(24)8-6-13-10-15(21)7-5-14(13)11-22/h5,7,10,16,26H,3-4,6,8-9,11-12,22H2,1-2H3/t16-,20-/m0/s1
InChIKeyAYPKPVJBZGUBQR-JXFKEZNVSA-N
XLogP2.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
methyl (2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 118482731
methyl 1-[3-(2,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 43423525
1-[2-(aminomethyl)-4-chlorophenyl]pyrrolidine-2-carboxamide
CID 62493299
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[3-(pyridin-4-ylmethyl)-1,2-dihydropyrrole-3-carbonyl]pyrrolidine-2-carboxamide
CID 118482720
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromo-5-chlorophenyl)propan-1-one
CID 124699971
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one (CID 157271614) is 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one is CC1(C)C[C@]1(O)C(=O)N1CCC[C@H]1C(=O)CCc1cc(Cl)ccc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one?
The InChIKey is AYPKPVJBZGUBQR-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-19(2)12-20(19,26)18(25)23-9-3-4-16(23)17(24)8-6-13-10-15(21)7-5-14(13)11-22/h5,7,10,16,26H,3-4,6,8-9,11-12,22H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one?
3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 378.90 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 157271614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).