(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one

C14H17BrN2O2 — CID 142049057

IUPAC(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one
SMILESC/C(O)=C\c1c(N2CC[C@@H](N)C2=O)ccc(Br)c1C
InChIInChI=1S/C14H17BrN2O2/c1-8(18)7-10-9(2)11(15)3-4-13(10)17-6-5-12(16)14(17)19/h3-4,7,12,18H,5-6,16H2,1-2H3/b8-7+/t12-/m1/s1
InChIKeyCOTYGHIEZNHYEG-ABZNLYFFSA-N
MW325.21 g/mol
LogP2.74
Rot. Bonds2

About (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one

(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one (PubChem CID 142049057) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one
PubChem CID142049057
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one
SMILESC/C(O)=C\c1c(N2CC[C@@H](N)C2=O)ccc(Br)c1C
InChIInChI=1S/C14H17BrN2O2/c1-8(18)7-10-9(2)11(15)3-4-13(10)17-6-5-12(16)14(17)19/h3-4,7,12,18H,5-6,16H2,1-2H3/b8-7+/t12-/m1/s1
InChIKeyCOTYGHIEZNHYEG-ABZNLYFFSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-bromo-5-methylphenyl)pyrrolidin-2-one
CID 82756909
(3R)-3-amino-1-(2-chloro-4-methylphenyl)pyrrolidin-2-one
CID 94237135
3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 113456305
3-amino-1-(2-chloro-5-methylphenyl)pyrrolidin-2-one
CID 107636311
(3S)-3-amino-1-(2-chlorophenyl)pyrrolidin-2-one
CID 11128620
3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
CID 107639727
3-amino-1-(4-bromo-3-methoxyphenyl)piperidin-2-one
CID 82861131
(3S)-3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
CID 95240490
3-bromo-1-(2-bromo-5-methylphenyl)pyrrolidin-2-one
CID 82758582
N-[4-(3-amino-2-oxopyrrolidin-1-yl)-3-fluorophenyl]-N-propan-2-ylformamide
CID 91282320
3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 63667119
(3R)-3-amino-1-(4-chlorophenyl)pyrrolidin-2-one
CID 58714338

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one (CID 142049057) is (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one is C/C(O)=C\c1c(N2CC[C@@H](N)C2=O)ccc(Br)c1C.
What is the InChIKey of (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one?
The InChIKey is COTYGHIEZNHYEG-ABZNLYFFSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-8(18)7-10-9(2)11(15)3-4-13(10)17-6-5-12(16)14(17)19/h3-4,7,12,18H,5-6,16H2,1-2H3/b8-7+/t12-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one?
(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 142049057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).